1-(3-chlorophenyl)-N,5-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrazole-4-carboxamide

C22H21ClN6O — CID 42953600

IUPAC1-(3-chlorophenyl)-N,5-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)N(C)C(C)c2ccc(-n3cncn3)cc2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C22H21ClN6O/c1-15(17-7-9-19(10-8-17)28-14-24-13-26-28)27(3)22(30)21-12-25-29(16(21)2)20-6-4-5-18(23)11-20/h4-15H,1-3H3
InChIKeyZBPODZQRVOZZHE-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.25
Rot. Bonds5

About 1-(3-chlorophenyl)-N,5-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrazole-4-carboxamide

1-(3-chlorophenyl)-N,5-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrazole-4-carboxamide (PubChem CID 42953600) has the molecular formula C22H21ClN6O and a molecular weight of 420.90 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N,5-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N,5-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrazole-4-carboxamide
PubChem CID42953600
Molecular FormulaC22H21ClN6O
Molecular Weight420.90 g/mol
Exact Mass420.15
IUPAC Name1-(3-chlorophenyl)-N,5-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)N(C)C(C)c2ccc(-n3cncn3)cc2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C22H21ClN6O/c1-15(17-7-9-19(10-8-17)28-14-24-13-26-28)27(3)22(30)21-12-25-29(16(21)2)20-6-4-5-18(23)11-20/h4-15H,1-3H3
InChIKeyZBPODZQRVOZZHE-UHFFFAOYSA-N
XLogP4.25
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(3-chlorophenyl)-N,5-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrazole-4-carboxamide with MolForge

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Related Compounds

4-chloro-2-iodo-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 55686577
2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]propanoic acid
CID 119209354
N,2,5-trimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]furan-3-carboxamide
CID 78808654
2-chloro-N-methyl-5-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 46821125
2-chloro-4,5-difluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 51201668
1-(3-chlorophenyl)-N,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide
CID 134059030
N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834
3-(dimethylamino)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 33184027
2,4-difluoro-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 8820407
3-methoxy-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17461750
5-chloro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide
CID 85018454
N-methyl-2-nitro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 33183818

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N,5-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N,5-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrazole-4-carboxamide (CID 42953600) is 1-(3-chlorophenyl)-N,5-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N,5-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N,5-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrazole-4-carboxamide is Cc1c(C(=O)N(C)C(C)c2ccc(-n3cncn3)cc2)cnn1-c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N,5-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrazole-4-carboxamide?
The InChIKey is ZBPODZQRVOZZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O/c1-15(17-7-9-19(10-8-17)28-14-24-13-26-28)27(3)22(30)21-12-25-29(16(21)2)20-6-4-5-18(23)11-20/h4-15H,1-3H3.
What are the key properties of 1-(3-chlorophenyl)-N,5-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrazole-4-carboxamide?
1-(3-chlorophenyl)-N,5-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrazole-4-carboxamide has a molecular weight of 420.90 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N,5-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 42953600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).