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

C24H25BrCl2N4O — CID 123755410

IUPACN-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide
SMILESCCc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C24H25BrCl2N4O/c1-2-19-22(24(32)29-30-13-5-3-4-6-14-30)28-31(21-12-11-18(26)15-20(21)27)23(19)16-7-9-17(25)10-8-16/h7-12,15H,2-6,13-14H2,1H3,(H,29,32)
InChIKeyCGHNOJCFXJJDEJ-UHFFFAOYSA-N
MW536.30 g/mol
LogP6.69
Rot. Bonds5

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

N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide (PubChem CID 123755410) has the molecular formula C24H25BrCl2N4O and a molecular weight of 536.30 g/mol. Its IUPAC name is N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide
PubChem CID123755410
Molecular FormulaC24H25BrCl2N4O
Molecular Weight536.30 g/mol
Exact Mass534.06
IUPAC NameN-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide
SMILESCCc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C24H25BrCl2N4O/c1-2-19-22(24(32)29-30-13-5-3-4-6-14-30)28-31(21-12-11-18(26)15-20(21)27)23(19)16-7-9-17(25)10-8-16/h7-12,15H,2-6,13-14H2,1H3,(H,29,32)
InChIKeyCGHNOJCFXJJDEJ-UHFFFAOYSA-N
XLogP6.69
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.30
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 10506183
[4-[1-(2,4-dichlorophenyl)-4-ethyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] formate
CID 162713247
N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide
CID 11547806
1-(2,4-dichlorophenyl)-4-ethyl-5-[4-(4-isocyanobut-1-ynyl)phenyl]-N-piperidin-1-ylpyrazole-3-carboxamide
CID 88570590
[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-4-yl]methyl-methylcarbamic acid
CID 89467055
5-(4-cyclopropylphenyl)-1-(2,4-dichlorophenyl)-4-ethyl-N-morpholin-4-ylpyrazole-3-carboxamide
CID 71089145
N-(azepan-1-yl)-4-bromo-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 10886022
ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylate
CID 18771436
1-(2,4-dichlorophenyl)-5-[4-(4-hydroxybutyl)phenyl]-4-(hydroxymethyl)-N-piperidin-1-ylpyrazole-3-carboxamide
CID 59232563
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

Frequently Asked Questions

What is the IUPAC name of N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide?
The IUPAC name of N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide (CID 123755410) is N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide is CCc1c(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-ethylpyrazole-3-carboxamide?
The InChIKey is CGHNOJCFXJJDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrCl2N4O/c1-2-19-22(24(32)29-30-13-5-3-4-6-14-30)28-31(21-12-11-18(26)15-20(21)27)23(19)16-7-9-17(25)10-8-16/h7-12,15H,2-6,13-14H2,1H3,(H,29,32).
What are the key properties of N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide?
N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide has a molecular weight of 536.30 g/mol, XLogP of 6.69, 5 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-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 123755410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).