N-(2-chloro-5-methoxyphenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C18H12Cl2F3N3O2 — CID 91580996

IUPACN-(2-chloro-5-methoxyphenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(Cl)c(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1
InChIInChI=1S/C18H12Cl2F3N3O2/c1-28-12-6-7-14(20)15(8-12)25-17(27)13-9-24-26(16(13)18(21,22)23)11-4-2-10(19)3-5-11/h2-9H,1H3,(H,25,27)
InChIKeyKIKPKBWIIHOOMH-UHFFFAOYSA-N
MW430.21 g/mol
LogP5.46
Rot. Bonds4

About N-(2-chloro-5-methoxyphenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(2-chloro-5-methoxyphenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 91580996) has the molecular formula C18H12Cl2F3N3O2 and a molecular weight of 430.21 g/mol. Its IUPAC name is N-(2-chloro-5-methoxyphenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-5-methoxyphenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID91580996
Molecular FormulaC18H12Cl2F3N3O2
Molecular Weight430.21 g/mol
Exact Mass429.03
IUPAC NameN-(2-chloro-5-methoxyphenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(Cl)c(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1
InChIInChI=1S/C18H12Cl2F3N3O2/c1-28-12-6-7-14(20)15(8-12)25-17(27)13-9-24-26(16(13)18(21,22)23)11-4-2-10(19)3-5-11/h2-9H,1H3,(H,25,27)
InChIKeyKIKPKBWIIHOOMH-UHFFFAOYSA-N
XLogP5.46
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.21
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methoxyphenyl)-5-methyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 850352
5-chloro-N-(3-methoxyphenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
CID 2243676
N-{3-(4-chlorophenoxy)-5-nitrophenyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 999322
1-(4-fluorophenyl)-N-(3-methoxyphenyl)-5-methylpyrazole-4-carboxamide
CID 33956487
1-(3-methoxyphenyl)-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 44327136
1-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2808020
N-cyclohexyl-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)pyrazole-4-carboxamide
CID 25186510
1-(3-Methoxyphenyl)-6-methyl-pyrazolo[4,3-c]pyridin-4-ol
CID 155547235
1-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 50904512
N-(4-methoxyphenyl)-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 3516648
1-(2-Chlorophenyl)-N-(2-fluoro-5-methoxyphenyl)pyrazole-3-carboxamide
CID 99701505
1-(4-chlorophenyl)-5-propyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
CID 2808022

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methoxyphenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(2-chloro-5-methoxyphenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 91580996) is N-(2-chloro-5-methoxyphenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-chloro-5-methoxyphenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(2-chloro-5-methoxyphenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc(Cl)c(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1.
What is the InChIKey of N-(2-chloro-5-methoxyphenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is KIKPKBWIIHOOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N3O2/c1-28-12-6-7-14(20)15(8-12)25-17(27)13-9-24-26(16(13)18(21,22)23)11-4-2-10(19)3-5-11/h2-9H,1H3,(H,25,27).
What are the key properties of N-(2-chloro-5-methoxyphenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(2-chloro-5-methoxyphenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 430.21 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methoxyphenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 91580996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).