N-(4-cyclohexylphenyl)-3-(3,4-dichlorophenyl)-1-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]pyrazole-5-carboxamide

C31H28Cl2N8O2 — CID 11721429

IUPACN-(4-cyclohexylphenyl)-3-(3,4-dichlorophenyl)-1-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(Cn2nc(-c3ccc(Cl)c(Cl)c3)cc2C(=O)Nc2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C31H28Cl2N8O2/c32-25-15-12-23(16-26(25)33)27-17-28(30(43)34-24-13-10-21(11-14-24)20-4-2-1-3-5-20)41(38-27)18-19-6-8-22(9-7-19)29(42)35-31-36-39-40-37-31/h6-17,20H,1-5,18H2,(H,34,43)(H2,35,36,37,39,40,42)
InChIKeyUYPAKOJFPMGOBN-UHFFFAOYSA-N
MW615.53 g/mol
LogP6.97
Rot. Bonds8

About N-(4-cyclohexylphenyl)-3-(3,4-dichlorophenyl)-1-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]pyrazole-5-carboxamide

N-(4-cyclohexylphenyl)-3-(3,4-dichlorophenyl)-1-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]pyrazole-5-carboxamide (PubChem CID 11721429) has the molecular formula C31H28Cl2N8O2 and a molecular weight of 615.53 g/mol. Its IUPAC name is N-(4-cyclohexylphenyl)-3-(3,4-dichlorophenyl)-1-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-cyclohexylphenyl)-3-(3,4-dichlorophenyl)-1-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]pyrazole-5-carboxamide
PubChem CID11721429
Molecular FormulaC31H28Cl2N8O2
Molecular Weight615.53 g/mol
Exact Mass614.17
IUPAC NameN-(4-cyclohexylphenyl)-3-(3,4-dichlorophenyl)-1-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(Cn2nc(-c3ccc(Cl)c(Cl)c3)cc2C(=O)Nc2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C31H28Cl2N8O2/c32-25-15-12-23(16-26(25)33)27-17-28(30(43)34-24-13-10-21(11-14-24)20-4-2-1-3-5-20)41(38-27)18-19-6-8-22(9-7-19)29(42)35-31-36-39-40-37-31/h6-17,20H,1-5,18H2,(H,34,43)(H2,35,36,37,39,40,42)
InChIKeyUYPAKOJFPMGOBN-UHFFFAOYSA-N
XLogP6.97
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.53
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-N-(4-cyclohexylphenyl)-4-N-(2H-tetrazol-5-yl)benzene-1,4-dicarboxamide
CID 22501855
3-[[4-[[3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 11685444
3-chloro-N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]benzamide
CID 59117033
4-[[4-cyclohexyl-N-[(3,5-dichlorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549971
4-[(4-cyclohexylphenyl)-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22502214
4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549801
4-[(cyclohexylamino)methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 57246495
4-[[N-[[3,5-bis(methylsulfonyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22501846
4-[(4-cyclohexyl-N-[N-(3,5-dichlorophenyl)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 59123058
N-(4-cyclohexylphenyl)-5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxamide
CID 73213157
4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 11757679
4-[(4-cyclohexyl-N-[2-(2,4-difluorophenyl)acetyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22502038

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylphenyl)-3-(3,4-dichlorophenyl)-1-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]pyrazole-5-carboxamide?
The IUPAC name of N-(4-cyclohexylphenyl)-3-(3,4-dichlorophenyl)-1-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]pyrazole-5-carboxamide (CID 11721429) is N-(4-cyclohexylphenyl)-3-(3,4-dichlorophenyl)-1-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-(4-cyclohexylphenyl)-3-(3,4-dichlorophenyl)-1-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-(4-cyclohexylphenyl)-3-(3,4-dichlorophenyl)-1-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]pyrazole-5-carboxamide is O=C(Nc1nn[nH]n1)c1ccc(Cn2nc(-c3ccc(Cl)c(Cl)c3)cc2C(=O)Nc2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of N-(4-cyclohexylphenyl)-3-(3,4-dichlorophenyl)-1-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]pyrazole-5-carboxamide?
The InChIKey is UYPAKOJFPMGOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2N8O2/c32-25-15-12-23(16-26(25)33)27-17-28(30(43)34-24-13-10-21(11-14-24)20-4-2-1-3-5-20)41(38-27)18-19-6-8-22(9-7-19)29(42)35-31-36-39-40-37-31/h6-17,20H,1-5,18H2,(H,34,43)(H2,35,36,37,39,40,42).
What are the key properties of N-(4-cyclohexylphenyl)-3-(3,4-dichlorophenyl)-1-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]pyrazole-5-carboxamide?
N-(4-cyclohexylphenyl)-3-(3,4-dichlorophenyl)-1-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]pyrazole-5-carboxamide has a molecular weight of 615.53 g/mol, XLogP of 6.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexylphenyl)-3-(3,4-dichlorophenyl)-1-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 11721429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).