5-chloro-N-cyclopropyl-3-(difluoromethyl)-N-[[5-fluoro-2-(1-methylcyclopropyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide

C20H21ClF3N3O — CID 118117867

IUPAC5-chloro-N-cyclopropyl-3-(difluoromethyl)-N-[[5-fluoro-2-(1-methylcyclopropyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide
SMILESCn1nc(C(F)F)c(C(=O)N(Cc2cc(F)ccc2C2(C)CC2)C2CC2)c1Cl
InChIInChI=1S/C20H21ClF3N3O/c1-20(7-8-20)14-6-3-12(22)9-11(14)10-27(13-4-5-13)19(28)15-16(18(23)24)25-26(2)17(15)21/h3,6,9,13,18H,4-5,7-8,10H2,1-2H3
InChIKeyYBKFDTDDTNANEW-UHFFFAOYSA-N
MW411.86 g/mol
LogP5.01
Rot. Bonds6

About 5-chloro-N-cyclopropyl-3-(difluoromethyl)-N-[[5-fluoro-2-(1-methylcyclopropyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide

5-chloro-N-cyclopropyl-3-(difluoromethyl)-N-[[5-fluoro-2-(1-methylcyclopropyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide (PubChem CID 118117867) has the molecular formula C20H21ClF3N3O and a molecular weight of 411.86 g/mol. Its IUPAC name is 5-chloro-N-cyclopropyl-3-(difluoromethyl)-N-[[5-fluoro-2-(1-methylcyclopropyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-cyclopropyl-3-(difluoromethyl)-N-[[5-fluoro-2-(1-methylcyclopropyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide
PubChem CID118117867
Molecular FormulaC20H21ClF3N3O
Molecular Weight411.86 g/mol
Exact Mass411.13
IUPAC Name5-chloro-N-cyclopropyl-3-(difluoromethyl)-N-[[5-fluoro-2-(1-methylcyclopropyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide
SMILESCn1nc(C(F)F)c(C(=O)N(Cc2cc(F)ccc2C2(C)CC2)C2CC2)c1Cl
InChIInChI=1S/C20H21ClF3N3O/c1-20(7-8-20)14-6-3-12(22)9-11(14)10-27(13-4-5-13)19(28)15-16(18(23)24)25-26(2)17(15)21/h3,6,9,13,18H,4-5,7-8,10H2,1-2H3
InChIKeyYBKFDTDDTNANEW-UHFFFAOYSA-N
XLogP5.01
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.86
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-cyclopropyl-3-(difluoromethyl)-N-[[5-fluoro-2-(1-methylcyclopropyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-cyclopropyl-3-(difluoromethyl)-N-[[5-fluoro-2-(1-methylcyclopropyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide (CID 118117867) is 5-chloro-N-cyclopropyl-3-(difluoromethyl)-N-[[5-fluoro-2-(1-methylcyclopropyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-cyclopropyl-3-(difluoromethyl)-N-[[5-fluoro-2-(1-methylcyclopropyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-cyclopropyl-3-(difluoromethyl)-N-[[5-fluoro-2-(1-methylcyclopropyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide is Cn1nc(C(F)F)c(C(=O)N(Cc2cc(F)ccc2C2(C)CC2)C2CC2)c1Cl.
What is the InChIKey of 5-chloro-N-cyclopropyl-3-(difluoromethyl)-N-[[5-fluoro-2-(1-methylcyclopropyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is YBKFDTDDTNANEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O/c1-20(7-8-20)14-6-3-12(22)9-11(14)10-27(13-4-5-13)19(28)15-16(18(23)24)25-26(2)17(15)21/h3,6,9,13,18H,4-5,7-8,10H2,1-2H3.
What are the key properties of 5-chloro-N-cyclopropyl-3-(difluoromethyl)-N-[[5-fluoro-2-(1-methylcyclopropyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide?
5-chloro-N-cyclopropyl-3-(difluoromethyl)-N-[[5-fluoro-2-(1-methylcyclopropyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 411.86 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-cyclopropyl-3-(difluoromethyl)-N-[[5-fluoro-2-(1-methylcyclopropyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 118117867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).