N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide

C21H18Cl2N6O — CID 19477668

IUPACN-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C21H18Cl2N6O/c1-13-19(14(2)29(26-13)16-6-4-3-5-7-16)20(30)25-21-24-12-28(27-21)11-15-8-9-17(22)18(23)10-15/h3-10,12H,11H2,1-2H3,(H,25,27,30)
InChIKeyYAADLFKBUTWEGO-UHFFFAOYSA-N
MW441.32 g/mol
LogP4.69
Rot. Bonds5

About N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide

N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide (PubChem CID 19477668) has the molecular formula C21H18Cl2N6O and a molecular weight of 441.32 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
PubChem CID19477668
Molecular FormulaC21H18Cl2N6O
Molecular Weight441.32 g/mol
Exact Mass440.09
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C21H18Cl2N6O/c1-13-19(14(2)29(26-13)16-6-4-3-5-7-16)20(30)25-21-24-12-28(27-21)11-15-8-9-17(22)18(23)10-15/h3-10,12H,11H2,1-2H3,(H,25,27,30)
InChIKeyYAADLFKBUTWEGO-UHFFFAOYSA-N
XLogP4.69
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-benzyl-1,2,4-triazol-3-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
CID 55855750
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide
CID 19473442
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 19279736
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477710
3,5-dimethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide
CID 19284556
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19284247
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-methylphenoxy)methyl]furan-2-carboxamide
CID 19455100
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 55662931
4-bromo-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475140
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19443080
2-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19520726
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511592

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide (CID 19477668) is N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide is Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is YAADLFKBUTWEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N6O/c1-13-19(14(2)29(26-13)16-6-4-3-5-7-16)20(30)25-21-24-12-28(27-21)11-15-8-9-17(22)18(23)10-15/h3-10,12H,11H2,1-2H3,(H,25,27,30).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 441.32 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 19477668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).