N-[4-(azepan-1-yl)butyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

C21H30N4O2 — CID 70712358

IUPACN-[4-(azepan-1-yl)butyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCCCCN3CCCCCC3)[nH]n2)cc1
InChIInChI=1S/C21H30N4O2/c1-27-18-10-8-17(9-11-18)19-16-20(24-23-19)21(26)22-12-4-7-15-25-13-5-2-3-6-14-25/h8-11,16H,2-7,12-15H2,1H3,(H,22,26)(H,23,24)
InChIKeyKGHUSFBJABUBAL-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.47
Rot. Bonds8

About N-[4-(azepan-1-yl)butyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

N-[4-(azepan-1-yl)butyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 70712358) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)butyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)butyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID70712358
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC NameN-[4-(azepan-1-yl)butyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCCCCN3CCCCCC3)[nH]n2)cc1
InChIInChI=1S/C21H30N4O2/c1-27-18-10-8-17(9-11-18)19-16-20(24-23-19)21(26)22-12-4-7-15-25-13-5-2-3-6-14-25/h8-11,16H,2-7,12-15H2,1H3,(H,22,26)(H,23,24)
InChIKeyKGHUSFBJABUBAL-UHFFFAOYSA-N
XLogP3.47
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide
CID 70721553
N-(3-hydroxypropyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71569743
N-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 97126657
4-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid
CID 72910598
3-(4-methoxyphenyl)-N-(2-methyl-2-piperidin-1-ylpropyl)-1H-pyrazole-5-carboxamide
CID 46978105
3-(4-methoxyphenyl)-N-(3-pyrazol-1-ylpropyl)-1H-pyrazole-5-carboxamide
CID 19508977
N-[2-(diethylamino)ethyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19508966
3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 20918235
N-[2-(2-hydroxyethoxy)ethyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71713187
2-(4-methoxyphenyl)-4-methyl-N-(3-piperidin-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 30540770
3-(4-methoxyphenyl)-N-[(3-pyrrolidin-1-ylphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 70750973
N-[5-(azepan-1-yl)pentyl]-3,5-dimethoxybenzamide
CID 110444718

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)butyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[4-(azepan-1-yl)butyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide (CID 70712358) is N-[4-(azepan-1-yl)butyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(azepan-1-yl)butyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(azepan-1-yl)butyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)NCCCCN3CCCCCC3)[nH]n2)cc1.
What is the InChIKey of N-[4-(azepan-1-yl)butyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is KGHUSFBJABUBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-27-18-10-8-17(9-11-18)19-16-20(24-23-19)21(26)22-12-4-7-15-25-13-5-2-3-6-14-25/h8-11,16H,2-7,12-15H2,1H3,(H,22,26)(H,23,24).
What are the key properties of N-[4-(azepan-1-yl)butyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[4-(azepan-1-yl)butyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 370.50 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)butyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 70712358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).