N-(azepan-3-yl)-4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-1H-pyrazole-5-carboxamide

C18H22BrN5O2 — CID 142965507

IUPACN-(azepan-3-yl)-4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-1H-pyrazole-5-carboxamide
SMILESC=C(Nc1n[nH]c(C(=O)NC2CCCCNC2)c1Br)c1ccccc1O
InChIInChI=1S/C18H22BrN5O2/c1-11(13-7-2-3-8-14(13)25)21-17-15(19)16(23-24-17)18(26)22-12-6-4-5-9-20-10-12/h2-3,7-8,12,20,25H,1,4-6,9-10H2,(H,22,26)(H2,21,23,24)
InChIKeyUGLROWNCTWKQGD-UHFFFAOYSA-N
MW420.31 g/mol
LogP2.83
Rot. Bonds5

About N-(azepan-3-yl)-4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-1H-pyrazole-5-carboxamide

N-(azepan-3-yl)-4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-1H-pyrazole-5-carboxamide (PubChem CID 142965507) has the molecular formula C18H22BrN5O2 and a molecular weight of 420.31 g/mol. Its IUPAC name is N-(azepan-3-yl)-4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(azepan-3-yl)-4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-1H-pyrazole-5-carboxamide
PubChem CID142965507
Molecular FormulaC18H22BrN5O2
Molecular Weight420.31 g/mol
Exact Mass419.10
IUPAC NameN-(azepan-3-yl)-4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-1H-pyrazole-5-carboxamide
SMILESC=C(Nc1n[nH]c(C(=O)NC2CCCCNC2)c1Br)c1ccccc1O
InChIInChI=1S/C18H22BrN5O2/c1-11(13-7-2-3-8-14(13)25)21-17-15(19)16(23-24-17)18(26)22-12-6-4-5-9-20-10-12/h2-3,7-8,12,20,25H,1,4-6,9-10H2,(H,22,26)(H2,21,23,24)
InChIKeyUGLROWNCTWKQGD-UHFFFAOYSA-N
XLogP2.83
TPSA102.07 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 52.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze N-(azepan-3-yl)-4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-1H-pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(azepan-3-yl)-4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(azepan-3-yl)-4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-1H-pyrazole-5-carboxamide (CID 142965507) is N-(azepan-3-yl)-4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(azepan-3-yl)-4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(azepan-3-yl)-4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-1H-pyrazole-5-carboxamide is C=C(Nc1n[nH]c(C(=O)NC2CCCCNC2)c1Br)c1ccccc1O.
What is the InChIKey of N-(azepan-3-yl)-4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-1H-pyrazole-5-carboxamide?
The InChIKey is UGLROWNCTWKQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5O2/c1-11(13-7-2-3-8-14(13)25)21-17-15(19)16(23-24-17)18(26)22-12-6-4-5-9-20-10-12/h2-3,7-8,12,20,25H,1,4-6,9-10H2,(H,22,26)(H2,21,23,24).
What are the key properties of N-(azepan-3-yl)-4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-1H-pyrazole-5-carboxamide?
N-(azepan-3-yl)-4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-1H-pyrazole-5-carboxamide has a molecular weight of 420.31 g/mol, XLogP of 2.83, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-3-yl)-4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 142965507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).