N-[1-(4-bromophenyl)ethyl]-5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2-methylphenyl)pyrazole-3-carboxamide

C27H22BrClN4O — CID 143698332

IUPACN-[1-(4-bromophenyl)ethyl]-5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2-methylphenyl)pyrazole-3-carboxamide
SMILESCc1ccccc1-n1nc(C(=O)NC(C)c2ccc(Br)cc2)c(CC#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H22BrClN4O/c1-17-5-3-4-6-24(17)33-26(20-9-13-22(29)14-10-20)23(15-16-30)25(32-33)27(34)31-18(2)19-7-11-21(28)12-8-19/h3-14,18H,15H2,1-2H3,(H,31,34)
InChIKeyNJJKQFDCMIWFQV-UHFFFAOYSA-N
MW533.86 g/mol
LogP6.82
Rot. Bonds6

About N-[1-(4-bromophenyl)ethyl]-5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2-methylphenyl)pyrazole-3-carboxamide

N-[1-(4-bromophenyl)ethyl]-5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2-methylphenyl)pyrazole-3-carboxamide (PubChem CID 143698332) has the molecular formula C27H22BrClN4O and a molecular weight of 533.86 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2-methylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2-methylphenyl)pyrazole-3-carboxamide
PubChem CID143698332
Molecular FormulaC27H22BrClN4O
Molecular Weight533.86 g/mol
Exact Mass532.07
IUPAC NameN-[1-(4-bromophenyl)ethyl]-5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2-methylphenyl)pyrazole-3-carboxamide
SMILESCc1ccccc1-n1nc(C(=O)NC(C)c2ccc(Br)cc2)c(CC#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H22BrClN4O/c1-17-5-3-4-6-24(17)33-26(20-9-13-22(29)14-10-20)23(15-16-30)25(32-33)27(34)31-18(2)19-7-11-21(28)12-8-19/h3-14,18H,15H2,1-2H3,(H,31,34)
InChIKeyNJJKQFDCMIWFQV-UHFFFAOYSA-N
XLogP6.82
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.86
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(4-bromophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide
CID 66772344
ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]acetate
CID 59581377
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-piperidin-1-ylpyrazole-3-carboxamide
CID 46225009
CID 161262549
CID 161262549
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-(2,3-dihydro-1H-inden-1-yl)pyrazole-3-carboxamide
CID 46224977
ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]oxyacetate
CID 66773063
5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid
CID 19356255
5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2,4-dichlorophenyl)-N-(4-fluorophenyl)pyrazole-3-carboxamide
CID 71072303
N-[(1S)-1-(4-bromophenyl)ethyl]-4-chlorobenzamide
CID 7733481
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-hydroxy-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide;2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]oxyacetic acid;methane
CID 158278630
N-[1-(4-chlorophenyl)ethyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 18275042
5-(4-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-[(1R)-1-phenylethyl]pyrazole-3-carboxamide
CID 58880315

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2-methylphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2-methylphenyl)pyrazole-3-carboxamide (CID 143698332) is N-[1-(4-bromophenyl)ethyl]-5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2-methylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2-methylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2-methylphenyl)pyrazole-3-carboxamide is Cc1ccccc1-n1nc(C(=O)NC(C)c2ccc(Br)cc2)c(CC#N)c1-c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2-methylphenyl)pyrazole-3-carboxamide?
The InChIKey is NJJKQFDCMIWFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrClN4O/c1-17-5-3-4-6-24(17)33-26(20-9-13-22(29)14-10-20)23(15-16-30)25(32-33)27(34)31-18(2)19-7-11-21(28)12-8-19/h3-14,18H,15H2,1-2H3,(H,31,34).
What are the key properties of N-[1-(4-bromophenyl)ethyl]-5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2-methylphenyl)pyrazole-3-carboxamide?
N-[1-(4-bromophenyl)ethyl]-5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2-methylphenyl)pyrazole-3-carboxamide has a molecular weight of 533.86 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2-methylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 143698332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).