N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide

C24H18BrClF3N3O — CID 19852121

IUPACN-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide
SMILESCC1(c2ccc(C(F)(F)F)cc2)CN(C(=O)Nc2ccc(Br)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C24H18BrClF3N3O/c1-23(16-4-6-17(7-5-16)24(27,28)29)14-32(22(33)30-20-12-8-18(25)9-13-20)31-21(23)15-2-10-19(26)11-3-15/h2-13H,14H2,1H3,(H,30,33)
InChIKeyCJKKTJWONJKCQP-UHFFFAOYSA-N
MW536.78 g/mol
LogP7.33
Rot. Bonds3

About N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide

N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide (PubChem CID 19852121) has the molecular formula C24H18BrClF3N3O and a molecular weight of 536.78 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide
PubChem CID19852121
Molecular FormulaC24H18BrClF3N3O
Molecular Weight536.78 g/mol
Exact Mass535.03
IUPAC NameN-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide
SMILESCC1(c2ccc(C(F)(F)F)cc2)CN(C(=O)Nc2ccc(Br)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C24H18BrClF3N3O/c1-23(16-4-6-17(7-5-16)24(27,28)29)14-32(22(33)30-20-12-8-18(25)9-13-20)31-21(23)15-2-10-19(26)11-3-15/h2-13H,14H2,1H3,(H,30,33)
InChIKeyCJKKTJWONJKCQP-UHFFFAOYSA-N
XLogP7.33
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.78
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide?
The IUPAC name of N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide (CID 19852121) is N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide is CC1(c2ccc(C(F)(F)F)cc2)CN(C(=O)Nc2ccc(Br)cc2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide?
The InChIKey is CJKKTJWONJKCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrClF3N3O/c1-23(16-4-6-17(7-5-16)24(27,28)29)14-32(22(33)30-20-12-8-18(25)9-13-20)31-21(23)15-2-10-19(26)11-3-15/h2-13H,14H2,1H3,(H,30,33).
What are the key properties of N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide?
N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide has a molecular weight of 536.78 g/mol, XLogP of 7.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 19852121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).