N-[4-(azepan-1-yl)phenyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide

C24H27ClN4O — CID 9279016

IUPACN-[4-(azepan-1-yl)phenyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C24H27ClN4O/c1-18-22(23(25)29(27-18)17-19-9-5-4-6-10-19)24(30)26-20-11-13-21(14-12-20)28-15-7-2-3-8-16-28/h4-6,9-14H,2-3,7-8,15-17H2,1H3,(H,26,30)
InChIKeyNBOOIIPOHDCRSF-UHFFFAOYSA-N
MW422.96 g/mol
LogP5.53
Rot. Bonds5

About N-[4-(azepan-1-yl)phenyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide

N-[4-(azepan-1-yl)phenyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide (PubChem CID 9279016) has the molecular formula C24H27ClN4O and a molecular weight of 422.96 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide
PubChem CID9279016
Molecular FormulaC24H27ClN4O
Molecular Weight422.96 g/mol
Exact Mass422.19
IUPAC NameN-[4-(azepan-1-yl)phenyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C24H27ClN4O/c1-18-22(23(25)29(27-18)17-19-9-5-4-6-10-19)24(30)26-20-11-13-21(14-12-20)28-15-7-2-3-8-16-28/h4-6,9-14H,2-3,7-8,15-17H2,1H3,(H,26,30)
InChIKeyNBOOIIPOHDCRSF-UHFFFAOYSA-N
XLogP5.53
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.96
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-5-chloro-3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyrazole-4-carboxamide
CID 56559070
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CID 8893300
1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide
CID 7957023
1-benzyl-5-chloro-3-methyl-N-(4-propylphenyl)pyrazole-4-carboxamide
CID 9225352
1-benzyl-5-chloro-N-(4-ethoxyphenyl)-3-methylpyrazole-4-carboxamide
CID 2489518
1-benzyl-5-chloro-N-(4-chloro-3-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 55796545
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide
CID 46533344
methyl 2-[[4-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]benzoyl]amino]acetate
CID 55396902
1-benzyl-5-chloro-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-methylpyrazole-4-carboxamide
CID 32942611
1-benzyl-5-chloro-N-(3-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 9042502
5-chloro-N-(4-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 18292119
1-[[3-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]phenyl]methyl]piperidine-4-carboxamide
CID 55768096

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide (CID 9279016) is N-[4-(azepan-1-yl)phenyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide?
The InChIKey is NBOOIIPOHDCRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O/c1-18-22(23(25)29(27-18)17-19-9-5-4-6-10-19)24(30)26-20-11-13-21(14-12-20)28-15-7-2-3-8-16-28/h4-6,9-14H,2-3,7-8,15-17H2,1H3,(H,26,30).
What are the key properties of N-[4-(azepan-1-yl)phenyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide?
N-[4-(azepan-1-yl)phenyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide has a molecular weight of 422.96 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 9279016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).