N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide

C23H23BrCl2N4O — CID 10506183

IUPACN-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C23H23BrCl2N4O/c1-15-21(23(31)28-29-12-4-2-3-5-13-29)27-30(20-11-10-18(25)14-19(20)26)22(15)16-6-8-17(24)9-7-16/h6-11,14H,2-5,12-13H2,1H3,(H,28,31)
InChIKeyQEQITHSHGOQMTB-UHFFFAOYSA-N
MW522.27 g/mol
LogP6.44
Rot. Bonds4

About N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide

N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide (PubChem CID 10506183) has the molecular formula C23H23BrCl2N4O and a molecular weight of 522.27 g/mol. Its IUPAC name is N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
PubChem CID10506183
Molecular FormulaC23H23BrCl2N4O
Molecular Weight522.27 g/mol
Exact Mass520.04
IUPAC NameN-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C23H23BrCl2N4O/c1-15-21(23(31)28-29-12-4-2-3-5-13-29)27-30(20-11-10-18(25)14-19(20)26)22(15)16-6-8-17(24)9-7-16/h6-11,14H,2-5,12-13H2,1H3,(H,28,31)
InChIKeyQEQITHSHGOQMTB-UHFFFAOYSA-N
XLogP6.44
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.27
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dichlorophenyl)-5-[4-(hydroxycarbamoyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 162713195
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide;sulfuric acid
CID 25026422
1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide;hydrochloride
CID 46837031
4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]benzoic acid
CID 155542177
5-(4-cyclopropylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 24991147
N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide
CID 123755410
1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-[4-(2-sulfanylethyl)phenyl]pyrazole-3-carboxamide
CID 88873863
1-(2,4-dichlorophenyl)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 59232565
1-(2,4-dichlorophenyl)-4-methyl-5-[4-(2-methylcyclopropyl)phenyl]-N-piperidin-1-ylpyrazole-3-carboxamide
CID 71089151
5-(4-but-1-ynylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 122198481
5-[4-(3-aminoprop-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 59232507
N-(azepan-1-yl)-4-bromo-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 10886022

Frequently Asked Questions

What is the IUPAC name of N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The IUPAC name of N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide (CID 10506183) is N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide is Cc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1.
What is the InChIKey of N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The InChIKey is QEQITHSHGOQMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrCl2N4O/c1-15-21(23(31)28-29-12-4-2-3-5-13-29)27-30(20-11-10-18(25)14-19(20)26)22(15)16-6-8-17(24)9-7-16/h6-11,14H,2-5,12-13H2,1H3,(H,28,31).
What are the key properties of N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 522.27 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 10506183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).