N-[2-(3-chloro-4-fluorophenyl)-6-fluorophenyl]-1-methyl-3-(1,2,2-trifluoroethyl)pyrazole-4-carboxamide

C19H13ClF5N3O — CID 87676762

IUPACN-[2-(3-chloro-4-fluorophenyl)-6-fluorophenyl]-1-methyl-3-(1,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2c(F)cccc2-c2ccc(F)c(Cl)c2)c(C(F)C(F)F)n1
InChIInChI=1S/C19H13ClF5N3O/c1-28-8-11(17(27-28)15(23)18(24)25)19(29)26-16-10(3-2-4-14(16)22)9-5-6-13(21)12(20)7-9/h2-8,15,18H,1H3,(H,26,29)
InChIKeyNENFPLMLNPEHII-UHFFFAOYSA-N
MW429.78 g/mol
LogP5.55
Rot. Bonds5

About N-[2-(3-chloro-4-fluorophenyl)-6-fluorophenyl]-1-methyl-3-(1,2,2-trifluoroethyl)pyrazole-4-carboxamide

N-[2-(3-chloro-4-fluorophenyl)-6-fluorophenyl]-1-methyl-3-(1,2,2-trifluoroethyl)pyrazole-4-carboxamide (PubChem CID 87676762) has the molecular formula C19H13ClF5N3O and a molecular weight of 429.78 g/mol. Its IUPAC name is N-[2-(3-chloro-4-fluorophenyl)-6-fluorophenyl]-1-methyl-3-(1,2,2-trifluoroethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-fluorophenyl)-6-fluorophenyl]-1-methyl-3-(1,2,2-trifluoroethyl)pyrazole-4-carboxamide
PubChem CID87676762
Molecular FormulaC19H13ClF5N3O
Molecular Weight429.78 g/mol
Exact Mass429.07
IUPAC NameN-[2-(3-chloro-4-fluorophenyl)-6-fluorophenyl]-1-methyl-3-(1,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2c(F)cccc2-c2ccc(F)c(Cl)c2)c(C(F)C(F)F)n1
InChIInChI=1S/C19H13ClF5N3O/c1-28-8-11(17(27-28)15(23)18(24)25)19(29)26-16-10(3-2-4-14(16)22)9-5-6-13(21)12(20)7-9/h2-8,15,18H,1H3,(H,26,29)
InChIKeyNENFPLMLNPEHII-UHFFFAOYSA-N
XLogP5.55
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.78
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-fluorophenyl)-6-fluorophenyl]-1-methyl-3-(1,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(3-chloro-4-fluorophenyl)-6-fluorophenyl]-1-methyl-3-(1,2,2-trifluoroethyl)pyrazole-4-carboxamide (CID 87676762) is N-[2-(3-chloro-4-fluorophenyl)-6-fluorophenyl]-1-methyl-3-(1,2,2-trifluoroethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(3-chloro-4-fluorophenyl)-6-fluorophenyl]-1-methyl-3-(1,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(3-chloro-4-fluorophenyl)-6-fluorophenyl]-1-methyl-3-(1,2,2-trifluoroethyl)pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2c(F)cccc2-c2ccc(F)c(Cl)c2)c(C(F)C(F)F)n1.
What is the InChIKey of N-[2-(3-chloro-4-fluorophenyl)-6-fluorophenyl]-1-methyl-3-(1,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The InChIKey is NENFPLMLNPEHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF5N3O/c1-28-8-11(17(27-28)15(23)18(24)25)19(29)26-16-10(3-2-4-14(16)22)9-5-6-13(21)12(20)7-9/h2-8,15,18H,1H3,(H,26,29).
What are the key properties of N-[2-(3-chloro-4-fluorophenyl)-6-fluorophenyl]-1-methyl-3-(1,2,2-trifluoroethyl)pyrazole-4-carboxamide?
N-[2-(3-chloro-4-fluorophenyl)-6-fluorophenyl]-1-methyl-3-(1,2,2-trifluoroethyl)pyrazole-4-carboxamide has a molecular weight of 429.78 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-fluorophenyl)-6-fluorophenyl]-1-methyl-3-(1,2,2-trifluoroethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 87676762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).