N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide

C27H34N4O3 — CID 30942340

IUPACN-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCCN2CCCCCC2)c(OC)c1
InChIInChI=1S/C27H34N4O3/c1-33-22-13-14-23(25(19-22)34-2)26-24(20-31(29-26)21-11-6-5-7-12-21)27(32)28-15-10-18-30-16-8-3-4-9-17-30/h5-7,11-14,19-20H,3-4,8-10,15-18H2,1-2H3,(H,28,32)
InChIKeyIQPOLNAIRWOYKX-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.55
Rot. Bonds9

About N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide

N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 30942340) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID30942340
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC NameN-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCCN2CCCCCC2)c(OC)c1
InChIInChI=1S/C27H34N4O3/c1-33-22-13-14-23(25(19-22)34-2)26-24(20-31(29-26)21-11-6-5-7-12-21)27(32)28-15-10-18-30-16-8-3-4-9-17-30/h5-7,11-14,19-20H,3-4,8-10,15-18H2,1-2H3,(H,28,32)
InChIKeyIQPOLNAIRWOYKX-UHFFFAOYSA-N
XLogP4.55
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dimethoxyphenyl)-1-phenyl-N-(3-piperidin-1-ylpropyl)pyrazole-4-carboxamide
CID 35377857
3-(2,4-dimethoxyphenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-phenylpyrazole-4-carboxamide
CID 60605961
3-(2,4-dimethoxyphenyl)-N-[4-(4-methylpiperidin-1-yl)butyl]-1-phenylpyrazole-4-carboxamide
CID 55724250
3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-1-phenylpyrazole-4-carboxamide
CID 29202756
3-(2,4-dimethoxyphenyl)-N-(2-methyl-2-piperidin-1-ylpropyl)-1-phenylpyrazole-4-carboxamide
CID 34766943
3-(2,4-dimethoxyphenyl)-1-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrazole-4-carboxamide
CID 112765029
3-(2,4-dimethoxyphenyl)-N-[2-(3-methoxyphenoxy)ethyl]-1-phenylpyrazole-4-carboxamide
CID 46399913
3-(2,4-dimethoxyphenyl)-N-[2-(ethylamino)ethyl]-1-phenylpyrazole-4-carboxamide;hydrochloride
CID 119507189
3-(2,4-dimethoxyphenyl)-N-(2-hydroxypropyl)-1-phenylpyrazole-4-carboxamide
CID 78803663
azocan-1-yl-[3-(2,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 112793142
3-(2,4-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 29207262
3-(2,4-dimethoxyphenyl)-1-phenyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]pyrazole-4-carboxamide
CID 30101728

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide (CID 30942340) is N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCCN2CCCCCC2)c(OC)c1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is IQPOLNAIRWOYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-33-22-13-14-23(25(19-22)34-2)26-24(20-31(29-26)21-11-6-5-7-12-21)27(32)28-15-10-18-30-16-8-3-4-9-17-30/h5-7,11-14,19-20H,3-4,8-10,15-18H2,1-2H3,(H,28,32).
What are the key properties of N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide?
N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 30942340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).