5-[[4-(isocyanomethyl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(3-oxomorpholin-4-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide

C77H93N15O5 — CID 161436489

IUPAC5-[[4-(isocyanomethyl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(3-oxomorpholin-4-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(N4CCC(C(C)C)CC4)cc3)c2C(N)=O)cc(C)c1C.Cc1cc(CNc2n[nH]c(Cc3ccc(N4CCOCC4=O)cc3)c2C(N)=O)cc(C)c1C.[C-]#[N+]Cc1ccc(Cc2[nH]nc(NCc3cc(C)c(C)c(C)c3)c2C(N)=O)cc1
InChIInChI=1S/C29H39N5O.C25H29N5O3.C23H25N5O/c1-18(2)24-10-12-34(13-11-24)25-8-6-22(7-9-25)16-26-27(28(30)35)29(33-32-26)31-17-23-14-19(3)21(5)20(4)15-23;1-15-10-19(11-16(2)17(15)3)13-27-25-23(24(26)32)21(28-29-25)12-18-4-6-20(7-5-18)30-8-9-33-14-22(30)31;1-14-9-19(10-15(2)16(14)3)13-26-23-21(22(24)29)20(27-28-23)11-17-5-7-18(8-6-17)12-25-4/h6-9,14-15,18,24H,10-13,16-17H2,1-5H3,(H2,30,35)(H2,31,32,33);4-7,10-11H,8-9,12-14H2,1-3H3,(H2,26,32)(H2,27,28,29);5-10H,11-13H2,1-3H3,(H2,24,29)(H2,26,27,28)
InChIKeyVYSCEJZAPGKJAH-UHFFFAOYSA-N
MW1308.69 g/mol
LogP12.57
Rot. Bonds22

About 5-[[4-(isocyanomethyl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(3-oxomorpholin-4-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide

5-[[4-(isocyanomethyl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(3-oxomorpholin-4-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 161436489) has the molecular formula C77H93N15O5 and a molecular weight of 1308.69 g/mol. Its IUPAC name is 5-[[4-(isocyanomethyl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(3-oxomorpholin-4-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-(isocyanomethyl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(3-oxomorpholin-4-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID161436489
Molecular FormulaC77H93N15O5
Molecular Weight1308.69 g/mol
Exact Mass1307.75
IUPAC Name5-[[4-(isocyanomethyl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(3-oxomorpholin-4-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(N4CCC(C(C)C)CC4)cc3)c2C(N)=O)cc(C)c1C.Cc1cc(CNc2n[nH]c(Cc3ccc(N4CCOCC4=O)cc3)c2C(N)=O)cc(C)c1C.[C-]#[N+]Cc1ccc(Cc2[nH]nc(NCc3cc(C)c(C)c(C)c3)c2C(N)=O)cc1
InChIInChI=1S/C29H39N5O.C25H29N5O3.C23H25N5O/c1-18(2)24-10-12-34(13-11-24)25-8-6-22(7-9-25)16-26-27(28(30)35)29(33-32-26)31-17-23-14-19(3)21(5)20(4)15-23;1-15-10-19(11-16(2)17(15)3)13-27-25-23(24(26)32)21(28-29-25)12-18-4-6-20(7-5-18)30-8-9-33-14-22(30)31;1-14-9-19(10-15(2)16(14)3)13-26-23-21(22(24)29)20(27-28-23)11-17-5-7-18(8-6-17)12-25-4/h6-9,14-15,18,24H,10-13,16-17H2,1-5H3,(H2,30,35)(H2,31,32,33);4-7,10-11H,8-9,12-14H2,1-3H3,(H2,26,32)(H2,27,28,29);5-10H,11-13H2,1-3H3,(H2,24,29)(H2,26,27,28)
InChIKeyVYSCEJZAPGKJAH-UHFFFAOYSA-N
XLogP12.57
TPSA288.54 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001308.69
LogP ≤ 512.57
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 5-[[4-(isocyanomethyl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(3-oxomorpholin-4-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide with MolForge

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Related Compounds

5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 157916683
5-[[4-(4-chloropiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 157916682
5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 158299749
5-[[4-(dimethylamino)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[3-(hydroxymethyl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 158450643
N-(3-acetylphenyl)-5-(propan-2-ylamino)-2H-pyrrole-3-carboxamide;N-(4-ethylphenyl)-5-(propan-2-ylamino)-2H-pyrrole-3-carboxamide;N-[(3S)-3-methylcyclopentyl]-5-(propan-2-ylamino)-2H-pyrrole-3-carboxamide;2-(4-methylphenyl)-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]ethanone;morpholin-4-yl-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]methanone;N-pentan-3-yl-3-(propan-2-ylamino)-1H-pyrazole-5-carboxamide;5-(propan-2-ylamino)-N-(4-propan-2-ylphenyl)-2H-pyrrole-3-carboxamide
CID 158870550
[3-(1-anilinoethenyl)-1H-indazol-5-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;[3-(1-anilinoethenyl)-1H-indazol-5-yl]-(4-propylpiperazin-1-yl)methanone;[3-(1-phenylethenylamino)-1H-indazol-5-yl]-piperidin-1-ylmethanone
CID 159918166
5-[(3-chloro-4-morpholin-4-ylphenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[(4-morpholin-4-ylphenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 160863634
5-[(3-chloro-4-piperazin-1-ylphenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[(4-morpholin-4-ylphenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 161079082
5-[[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 157948502
5-[[4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 158010142
5-[[4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 158010143
5-[(3-methyl-4-morpholin-4-ylphenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 160193145

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(isocyanomethyl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(3-oxomorpholin-4-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[[4-(isocyanomethyl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(3-oxomorpholin-4-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 161436489) is 5-[[4-(isocyanomethyl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(3-oxomorpholin-4-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[[4-(isocyanomethyl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(3-oxomorpholin-4-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[[4-(isocyanomethyl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(3-oxomorpholin-4-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Cc3ccc(N4CCC(C(C)C)CC4)cc3)c2C(N)=O)cc(C)c1C.Cc1cc(CNc2n[nH]c(Cc3ccc(N4CCOCC4=O)cc3)c2C(N)=O)cc(C)c1C.[C-]#[N+]Cc1ccc(Cc2[nH]nc(NCc3cc(C)c(C)c(C)c3)c2C(N)=O)cc1.
What is the InChIKey of 5-[[4-(isocyanomethyl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(3-oxomorpholin-4-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is VYSCEJZAPGKJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O.C25H29N5O3.C23H25N5O/c1-18(2)24-10-12-34(13-11-24)25-8-6-22(7-9-25)16-26-27(28(30)35)29(33-32-26)31-17-23-14-19(3)21(5)20(4)15-23;1-15-10-19(11-16(2)17(15)3)13-27-25-23(24(26)32)21(28-29-25)12-18-4-6-20(7-5-18)30-8-9-33-14-22(30)31;1-14-9-19(10-15(2)16(14)3)13-26-23-21(22(24)29)20(27-28-23)11-17-5-7-18(8-6-17)12-25-4/h6-9,14-15,18,24H,10-13,16-17H2,1-5H3,(H2,30,35)(H2,31,32,33);4-7,10-11H,8-9,12-14H2,1-3H3,(H2,26,32)(H2,27,28,29);5-10H,11-13H2,1-3H3,(H2,24,29)(H2,26,27,28).
What are the key properties of 5-[[4-(isocyanomethyl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(3-oxomorpholin-4-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-[[4-(isocyanomethyl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(3-oxomorpholin-4-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 1308.69 g/mol, XLogP of 12.57, 22 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(isocyanomethyl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(3-oxomorpholin-4-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 161436489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).