N-(azepan-1-yl)-4-bromo-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide

C23H23BrCl2N4O2 — CID 10886022

IUPACN-(azepan-1-yl)-4-bromo-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(-c2c(Br)c(C(=O)NN3CCCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H23BrCl2N4O2/c1-32-17-9-6-15(7-10-17)22-20(24)21(23(31)28-29-12-4-2-3-5-13-29)27-30(22)19-11-8-16(25)14-18(19)26/h6-11,14H,2-5,12-13H2,1H3,(H,28,31)
InChIKeyALSKRPLYHBBLEA-UHFFFAOYSA-N
MW538.27 g/mol
LogP6.14
Rot. Bonds5

About N-(azepan-1-yl)-4-bromo-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide

N-(azepan-1-yl)-4-bromo-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide (PubChem CID 10886022) has the molecular formula C23H23BrCl2N4O2 and a molecular weight of 538.27 g/mol. Its IUPAC name is N-(azepan-1-yl)-4-bromo-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(azepan-1-yl)-4-bromo-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
PubChem CID10886022
Molecular FormulaC23H23BrCl2N4O2
Molecular Weight538.27 g/mol
Exact Mass536.04
IUPAC NameN-(azepan-1-yl)-4-bromo-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(-c2c(Br)c(C(=O)NN3CCCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H23BrCl2N4O2/c1-32-17-9-6-15(7-10-17)22-20(24)21(23(31)28-29-12-4-2-3-5-13-29)27-30(22)19-11-8-16(25)14-18(19)26/h6-11,14H,2-5,12-13H2,1H3,(H,28,31)
InChIKeyALSKRPLYHBBLEA-UHFFFAOYSA-N
XLogP6.14
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.27
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 10506183
N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide
CID 123755410
1-(2,4-dichlorophenyl)-5-[4-(hydroxycarbamoyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 162713195
N-(azepan-1-yl)-1-(2,4-dichlorophenyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide
CID 24965441
1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide;hydrochloride
CID 46837031
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide;sulfuric acid
CID 25026422
1-(2-chlorophenyl)-4-(18F)fluoro-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide
CID 10928082
N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-4,5,6,7-tetrahydroindazole-7-carboxamide
CID 23633262
[4-[1-(2,4-dichlorophenyl)-4-ethyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] formate
CID 162713247
4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]benzoic acid
CID 155542177
1-(2,4-dichlorophenyl)-7-methoxy-N-piperidin-1-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide;hydrochloride
CID 24965086
5-(4-cyclopropylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 24991147

Frequently Asked Questions

What is the IUPAC name of N-(azepan-1-yl)-4-bromo-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-(azepan-1-yl)-4-bromo-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide (CID 10886022) is N-(azepan-1-yl)-4-bromo-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(azepan-1-yl)-4-bromo-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(azepan-1-yl)-4-bromo-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide is COc1ccc(-c2c(Br)c(C(=O)NN3CCCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-(azepan-1-yl)-4-bromo-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
The InChIKey is ALSKRPLYHBBLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrCl2N4O2/c1-32-17-9-6-15(7-10-17)22-20(24)21(23(31)28-29-12-4-2-3-5-13-29)27-30(22)19-11-8-16(25)14-18(19)26/h6-11,14H,2-5,12-13H2,1H3,(H,28,31).
What are the key properties of N-(azepan-1-yl)-4-bromo-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
N-(azepan-1-yl)-4-bromo-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide has a molecular weight of 538.27 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-1-yl)-4-bromo-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 10886022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).