N-[4-[2-(1,3-benzodioxol-4-yl)ethynyl]-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-[4-(2-cyclohexylethynyl)-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-(3-cyclohexylquinolin-7-yl)-2-methylpyrazole-3-carboxamide;2-methyl-N-[6-(2-methylphenyl)naphthalen-2-yl]pyrazole-3-carboxamide;2-methyl-N-[3-(2-methylphenyl)quinolin-7-yl]pyrazole-3-carboxamide;2-methyl-N-quinolin-7-ylpyrazole-3-carboxamide

C118H111N21O8 — CID 157190457

IUPACN-[4-[2-(1,3-benzodioxol-4-yl)ethynyl]-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-[4-(2-cyclohexylethynyl)-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-(3-cyclohexylquinolin-7-yl)-2-methylpyrazole-3-carboxamide;2-methyl-N-[6-(2-methylphenyl)naphthalen-2-yl]pyrazole-3-carboxamide;2-methyl-N-[3-(2-methylphenyl)quinolin-7-yl]pyrazole-3-carboxamide;2-methyl-N-quinolin-7-ylpyrazole-3-carboxamide
SMILESCc1cc(C#CC2CCCCC2)ccc1NC(=O)c1ccnn1C.Cc1cc(C#Cc2cccc3c2OCO3)ccc1NC(=O)c1ccnn1C.Cc1ccccc1-c1ccc2cc(NC(=O)c3ccnn3C)ccc2c1.Cc1ccccc1-c1cnc2cc(NC(=O)c3ccnn3C)ccc2c1.Cn1nccc1C(=O)Nc1ccc2cc(C3CCCCC3)cnc2c1.Cn1nccc1C(=O)Nc1ccc2cccnc2c1
InChIInChI=1S/C22H19N3O.C21H18N4O.C21H17N3O3.C20H22N4O.C20H23N3O.C14H12N4O/c1-15-5-3-4-6-20(15)18-8-7-17-14-19(10-9-16(17)13-18)24-22(26)21-11-12-23-25(21)2;1-14-5-3-4-6-18(14)16-11-15-7-8-17(12-19(15)22-13-16)24-21(26)20-9-10-23-25(20)2;1-14-12-15(6-8-16-4-3-5-19-20(16)27-13-26-19)7-9-17(14)23-21(25)18-10-11-22-24(18)2;1-24-19(9-10-22-24)20(25)23-17-8-7-15-11-16(13-21-18(15)12-17)14-5-3-2-4-6-14;1-15-14-17(9-8-16-6-4-3-5-7-16)10-11-18(15)22-20(24)19-12-13-21-23(19)2;1-18-13(6-8-16-18)14(19)17-11-5-4-10-3-2-7-15-12(10)9-11/h3-14H,1-2H3,(H,24,26);3-13H,1-2H3,(H,24,26);3-5,7,9-12H,13H2,1-2H3,(H,23,25);7-14H,2-6H2,1H3,(H,23,25);10-14,16H,3-7H2,1-2H3,(H,22,24);2-9H,1H3,(H,17,19)
InChIKeyAPQCZQCQMXOVHN-UHFFFAOYSA-N
MW1951.32 g/mol
LogP22.51
Rot. Bonds15

About N-[4-[2-(1,3-benzodioxol-4-yl)ethynyl]-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-[4-(2-cyclohexylethynyl)-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-(3-cyclohexylquinolin-7-yl)-2-methylpyrazole-3-carboxamide;2-methyl-N-[6-(2-methylphenyl)naphthalen-2-yl]pyrazole-3-carboxamide;2-methyl-N-[3-(2-methylphenyl)quinolin-7-yl]pyrazole-3-carboxamide;2-methyl-N-quinolin-7-ylpyrazole-3-carboxamide

N-[4-[2-(1,3-benzodioxol-4-yl)ethynyl]-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-[4-(2-cyclohexylethynyl)-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-(3-cyclohexylquinolin-7-yl)-2-methylpyrazole-3-carboxamide;2-methyl-N-[6-(2-methylphenyl)naphthalen-2-yl]pyrazole-3-carboxamide;2-methyl-N-[3-(2-methylphenyl)quinolin-7-yl]pyrazole-3-carboxamide;2-methyl-N-quinolin-7-ylpyrazole-3-carboxamide (PubChem CID 157190457) has the molecular formula C118H111N21O8 and a molecular weight of 1951.32 g/mol. Its IUPAC name is N-[4-[2-(1,3-benzodioxol-4-yl)ethynyl]-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-[4-(2-cyclohexylethynyl)-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-(3-cyclohexylquinolin-7-yl)-2-methylpyrazole-3-carboxamide;2-methyl-N-[6-(2-methylphenyl)naphthalen-2-yl]pyrazole-3-carboxamide;2-methyl-N-[3-(2-methylphenyl)quinolin-7-yl]pyrazole-3-carboxamide;2-methyl-N-quinolin-7-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(1,3-benzodioxol-4-yl)ethynyl]-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-[4-(2-cyclohexylethynyl)-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-(3-cyclohexylquinolin-7-yl)-2-methylpyrazole-3-carboxamide;2-methyl-N-[6-(2-methylphenyl)naphthalen-2-yl]pyrazole-3-carboxamide;2-methyl-N-[3-(2-methylphenyl)quinolin-7-yl]pyrazole-3-carboxamide;2-methyl-N-quinolin-7-ylpyrazole-3-carboxamide
PubChem CID157190457
Molecular FormulaC118H111N21O8
Molecular Weight1951.32 g/mol
Exact Mass1949.89
IUPAC NameN-[4-[2-(1,3-benzodioxol-4-yl)ethynyl]-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-[4-(2-cyclohexylethynyl)-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-(3-cyclohexylquinolin-7-yl)-2-methylpyrazole-3-carboxamide;2-methyl-N-[6-(2-methylphenyl)naphthalen-2-yl]pyrazole-3-carboxamide;2-methyl-N-[3-(2-methylphenyl)quinolin-7-yl]pyrazole-3-carboxamide;2-methyl-N-quinolin-7-ylpyrazole-3-carboxamide
SMILESCc1cc(C#CC2CCCCC2)ccc1NC(=O)c1ccnn1C.Cc1cc(C#Cc2cccc3c2OCO3)ccc1NC(=O)c1ccnn1C.Cc1ccccc1-c1ccc2cc(NC(=O)c3ccnn3C)ccc2c1.Cc1ccccc1-c1cnc2cc(NC(=O)c3ccnn3C)ccc2c1.Cn1nccc1C(=O)Nc1ccc2cc(C3CCCCC3)cnc2c1.Cn1nccc1C(=O)Nc1ccc2cccnc2c1
InChIInChI=1S/C22H19N3O.C21H18N4O.C21H17N3O3.C20H22N4O.C20H23N3O.C14H12N4O/c1-15-5-3-4-6-20(15)18-8-7-17-14-19(10-9-16(17)13-18)24-22(26)21-11-12-23-25(21)2;1-14-5-3-4-6-18(14)16-11-15-7-8-17(12-19(15)22-13-16)24-21(26)20-9-10-23-25(20)2;1-14-12-15(6-8-16-4-3-5-19-20(16)27-13-26-19)7-9-17(14)23-21(25)18-10-11-22-24(18)2;1-24-19(9-10-22-24)20(25)23-17-8-7-15-11-16(13-21-18(15)12-17)14-5-3-2-4-6-14;1-15-14-17(9-8-16-6-4-3-5-7-16)10-11-18(15)22-20(24)19-12-13-21-23(19)2;1-18-13(6-8-16-18)14(19)17-11-5-4-10-3-2-7-15-12(10)9-11/h3-14H,1-2H3,(H,24,26);3-13H,1-2H3,(H,24,26);3-5,7,9-12H,13H2,1-2H3,(H,23,25);7-14H,2-6H2,1H3,(H,23,25);10-14,16H,3-7H2,1-2H3,(H,22,24);2-9H,1H3,(H,17,19)
InChIKeyAPQCZQCQMXOVHN-UHFFFAOYSA-N
XLogP22.51
TPSA338.65 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001951.32
LogP ≤ 522.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[4-[2-(1,3-benzodioxol-4-yl)ethynyl]-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-[4-(2-cyclohexylethynyl)-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-(3-cyclohexylquinolin-7-yl)-2-methylpyrazole-3-carboxamide;2-methyl-N-[6-(2-methylphenyl)naphthalen-2-yl]pyrazole-3-carboxamide;2-methyl-N-[3-(2-methylphenyl)quinolin-7-yl]pyrazole-3-carboxamide;2-methyl-N-quinolin-7-ylpyrazole-3-carboxamide with MolForge

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Related Compounds

N-[4-amino-1-(3,5-difluorophenyl)-3,4-dioxobutan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-6-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-quinolin-5-ylpyrazole-4-carboxamide;N-(3-amino-1-naphthalen-2-yl-2,3-dioxopropyl)-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 158252149
N-(1-amino-1,2-dioxohex-5-yn-3-yl)-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-cyclohexyl-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-6-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-quinolin-5-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-quinolin-7-ylpyrazole-4-carboxamide
CID 161472202
N-(1-amino-1,2-dioxohex-5-yn-3-yl)-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-6-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-quinolin-5-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-quinolin-7-ylpyrazole-4-carboxamide;N-(3-amino-1-naphthalen-2-yl-2,3-dioxopropyl)-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 167702209
1,3-benzodioxole;cumene;2-cyclopropylpyridine;1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-dimethyl-4-propan-2-ylpyrazole;1,3-dimethylpyrazole;2-methylindazole;heptakis(2-methylpropane);1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylindazole;bis(2-methyl-5-propan-2-ylpyridine);2-methylpyridine;naphthalene;N-(4-propan-2-ylphenyl)acetamide;quinoline
CID 161767689
1-benzyl-4-propan-2-ylpyrazole;5-tert-butyl-1,3-benzodioxole;1-tert-butyl-2-methylbenzene;2-tert-butylnaphthalene;1-tert-butylpyrrolidin-2-one;8-tert-butylquinoline;1,4-ditert-butylbenzene;bis(N,N-dimethyl-4-propan-2-ylaniline);1-methyl-4-propan-2-ylpiperazine;propan-2-ylcyclobutane;5-propan-2-yl-1H-indole;1-propan-2-yl-4-propan-2-yloxybenzene;2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinoline
CID 161998768
1,3-benzodioxol-5-yl-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone;3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide;[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 162041227
N-[2-methoxy-4-(2-phenylethynyl)phenyl]-2-methylpyrazole-3-carboxamide;2-methyl-N-[2-methyl-4-(2-piperidin-4-ylethynyl)phenyl]pyrazole-3-carboxamide;2-methyl-N-[2-methyl-4-(2-pyridin-2-ylethynyl)phenyl]pyrazole-3-carboxamide;2-methyl-N-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]pyrazole-3-carboxamide;2-methyl-N-[2-methyl-4-(2-pyridin-4-ylethynyl)phenyl]pyrazole-3-carboxamide;2-methyl-N-[7-(2-pyridin-2-ylethynyl)-1,3-benzodioxol-4-yl]pyrazole-3-carboxamide
CID 162251712

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1,3-benzodioxol-4-yl)ethynyl]-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-[4-(2-cyclohexylethynyl)-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-(3-cyclohexylquinolin-7-yl)-2-methylpyrazole-3-carboxamide;2-methyl-N-[6-(2-methylphenyl)naphthalen-2-yl]pyrazole-3-carboxamide;2-methyl-N-[3-(2-methylphenyl)quinolin-7-yl]pyrazole-3-carboxamide;2-methyl-N-quinolin-7-ylpyrazole-3-carboxamide?
The IUPAC name of N-[4-[2-(1,3-benzodioxol-4-yl)ethynyl]-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-[4-(2-cyclohexylethynyl)-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-(3-cyclohexylquinolin-7-yl)-2-methylpyrazole-3-carboxamide;2-methyl-N-[6-(2-methylphenyl)naphthalen-2-yl]pyrazole-3-carboxamide;2-methyl-N-[3-(2-methylphenyl)quinolin-7-yl]pyrazole-3-carboxamide;2-methyl-N-quinolin-7-ylpyrazole-3-carboxamide (CID 157190457) is N-[4-[2-(1,3-benzodioxol-4-yl)ethynyl]-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-[4-(2-cyclohexylethynyl)-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-(3-cyclohexylquinolin-7-yl)-2-methylpyrazole-3-carboxamide;2-methyl-N-[6-(2-methylphenyl)naphthalen-2-yl]pyrazole-3-carboxamide;2-methyl-N-[3-(2-methylphenyl)quinolin-7-yl]pyrazole-3-carboxamide;2-methyl-N-quinolin-7-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-[2-(1,3-benzodioxol-4-yl)ethynyl]-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-[4-(2-cyclohexylethynyl)-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-(3-cyclohexylquinolin-7-yl)-2-methylpyrazole-3-carboxamide;2-methyl-N-[6-(2-methylphenyl)naphthalen-2-yl]pyrazole-3-carboxamide;2-methyl-N-[3-(2-methylphenyl)quinolin-7-yl]pyrazole-3-carboxamide;2-methyl-N-quinolin-7-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-[2-(1,3-benzodioxol-4-yl)ethynyl]-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-[4-(2-cyclohexylethynyl)-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-(3-cyclohexylquinolin-7-yl)-2-methylpyrazole-3-carboxamide;2-methyl-N-[6-(2-methylphenyl)naphthalen-2-yl]pyrazole-3-carboxamide;2-methyl-N-[3-(2-methylphenyl)quinolin-7-yl]pyrazole-3-carboxamide;2-methyl-N-quinolin-7-ylpyrazole-3-carboxamide is Cc1cc(C#CC2CCCCC2)ccc1NC(=O)c1ccnn1C.Cc1cc(C#Cc2cccc3c2OCO3)ccc1NC(=O)c1ccnn1C.Cc1ccccc1-c1ccc2cc(NC(=O)c3ccnn3C)ccc2c1.Cc1ccccc1-c1cnc2cc(NC(=O)c3ccnn3C)ccc2c1.Cn1nccc1C(=O)Nc1ccc2cc(C3CCCCC3)cnc2c1.Cn1nccc1C(=O)Nc1ccc2cccnc2c1.
What is the InChIKey of N-[4-[2-(1,3-benzodioxol-4-yl)ethynyl]-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-[4-(2-cyclohexylethynyl)-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-(3-cyclohexylquinolin-7-yl)-2-methylpyrazole-3-carboxamide;2-methyl-N-[6-(2-methylphenyl)naphthalen-2-yl]pyrazole-3-carboxamide;2-methyl-N-[3-(2-methylphenyl)quinolin-7-yl]pyrazole-3-carboxamide;2-methyl-N-quinolin-7-ylpyrazole-3-carboxamide?
The InChIKey is APQCZQCQMXOVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O.C21H18N4O.C21H17N3O3.C20H22N4O.C20H23N3O.C14H12N4O/c1-15-5-3-4-6-20(15)18-8-7-17-14-19(10-9-16(17)13-18)24-22(26)21-11-12-23-25(21)2;1-14-5-3-4-6-18(14)16-11-15-7-8-17(12-19(15)22-13-16)24-21(26)20-9-10-23-25(20)2;1-14-12-15(6-8-16-4-3-5-19-20(16)27-13-26-19)7-9-17(14)23-21(25)18-10-11-22-24(18)2;1-24-19(9-10-22-24)20(25)23-17-8-7-15-11-16(13-21-18(15)12-17)14-5-3-2-4-6-14;1-15-14-17(9-8-16-6-4-3-5-7-16)10-11-18(15)22-20(24)19-12-13-21-23(19)2;1-18-13(6-8-16-18)14(19)17-11-5-4-10-3-2-7-15-12(10)9-11/h3-14H,1-2H3,(H,24,26);3-13H,1-2H3,(H,24,26);3-5,7,9-12H,13H2,1-2H3,(H,23,25);7-14H,2-6H2,1H3,(H,23,25);10-14,16H,3-7H2,1-2H3,(H,22,24);2-9H,1H3,(H,17,19).
What are the key properties of N-[4-[2-(1,3-benzodioxol-4-yl)ethynyl]-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-[4-(2-cyclohexylethynyl)-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-(3-cyclohexylquinolin-7-yl)-2-methylpyrazole-3-carboxamide;2-methyl-N-[6-(2-methylphenyl)naphthalen-2-yl]pyrazole-3-carboxamide;2-methyl-N-[3-(2-methylphenyl)quinolin-7-yl]pyrazole-3-carboxamide;2-methyl-N-quinolin-7-ylpyrazole-3-carboxamide?
N-[4-[2-(1,3-benzodioxol-4-yl)ethynyl]-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-[4-(2-cyclohexylethynyl)-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-(3-cyclohexylquinolin-7-yl)-2-methylpyrazole-3-carboxamide;2-methyl-N-[6-(2-methylphenyl)naphthalen-2-yl]pyrazole-3-carboxamide;2-methyl-N-[3-(2-methylphenyl)quinolin-7-yl]pyrazole-3-carboxamide;2-methyl-N-quinolin-7-ylpyrazole-3-carboxamide has a molecular weight of 1951.32 g/mol, XLogP of 22.51, 15 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1,3-benzodioxol-4-yl)ethynyl]-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-[4-(2-cyclohexylethynyl)-2-methylphenyl]-2-methylpyrazole-3-carboxamide;N-(3-cyclohexylquinolin-7-yl)-2-methylpyrazole-3-carboxamide;2-methyl-N-[6-(2-methylphenyl)naphthalen-2-yl]pyrazole-3-carboxamide;2-methyl-N-[3-(2-methylphenyl)quinolin-7-yl]pyrazole-3-carboxamide;2-methyl-N-quinolin-7-ylpyrazole-3-carboxamide is sourced from PubChem (CID 157190457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).