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

C19H21ClF3N3O — CID 66553206

IUPACN-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide
SMILESCC(C)c1ccc(Cl)cc1CN(C(=O)c1c(C(F)F)nn(C)c1F)C1CC1
InChIInChI=1S/C19H21ClF3N3O/c1-10(2)14-7-4-12(20)8-11(14)9-26(13-5-6-13)19(27)15-16(17(21)22)24-25(3)18(15)23/h4,7-8,10,13,17H,5-6,9H2,1-3H3
InChIKeyJEFUQUGZXLEHLD-UHFFFAOYSA-N
MW399.84 g/mol
LogP5.08
Rot. Bonds6

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

N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide (PubChem CID 66553206) has the molecular formula C19H21ClF3N3O and a molecular weight of 399.84 g/mol. Its IUPAC name is N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide
PubChem CID66553206
Molecular FormulaC19H21ClF3N3O
Molecular Weight399.84 g/mol
Exact Mass399.13
IUPAC NameN-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide
SMILESCC(C)c1ccc(Cl)cc1CN(C(=O)c1c(C(F)F)nn(C)c1F)C1CC1
InChIInChI=1S/C19H21ClF3N3O/c1-10(2)14-7-4-12(20)8-11(14)9-26(13-5-6-13)19(27)15-16(17(21)22)24-25(3)18(15)23/h4,7-8,10,13,17H,5-6,9H2,1-3H3
InChIKeyJEFUQUGZXLEHLD-UHFFFAOYSA-N
XLogP5.08
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.84
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-chloro-2-(trifluoromethyl)phenyl]-1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]piperidine
CID 117858020
3-[4-chloro-2-(trifluoromethyl)phenyl]-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]carbonyl}piperidine
CID 117859683
Enprocymid
CID 170102825
3-(4-chloro-2-methylphenyl)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]piperidine
CID 117858518
3-(4-Chlorophenyl)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]piperidine
CID 117858309
[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 8851744
N-(3-chlorobenzyl)-N-isobutyl-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 50959371
5-chloro-N-(4-chlorobenzyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 4329183
5-chloro-N-[(4-fluorophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 8107162
(3,4-dihydroisoquinolin-2(1H)-yl)(1-isopropyl-5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)methanone
CID 49675661
5-chloro-N-[2-[ethyl(propan-2-yl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 51134456
(5-Chloro-1,3-dimethylpyrazol-4-yl)-(3-ethyl-3-phenylazetidin-1-yl)methanone
CID 137995875

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide (CID 66553206) is N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide is CC(C)c1ccc(Cl)cc1CN(C(=O)c1c(C(F)F)nn(C)c1F)C1CC1.
What is the InChIKey of N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide?
The InChIKey is JEFUQUGZXLEHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O/c1-10(2)14-7-4-12(20)8-11(14)9-26(13-5-6-13)19(27)15-16(17(21)22)24-25(3)18(15)23/h4,7-8,10,13,17H,5-6,9H2,1-3H3.
What are the key properties of N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide?
N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide has a molecular weight of 399.84 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 66553206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).