(3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

C18H19F2N3O3 — CID 125149724

IUPAC(3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)N1CC[C@](C)(C(=O)O)C1
InChIInChI=1S/C18H19F2N3O3/c1-10-15(16(24)22-7-6-18(3,9-22)17(25)26)11(2)23(21-10)14-5-4-12(19)8-13(14)20/h4-5,8H,6-7,9H2,1-3H3,(H,25,26)/t18-/m0/s1
InChIKeySKWVWGWNAVTHBW-SFHVURJKSA-N
MW363.36 g/mol
LogP2.70
Rot. Bonds3

About (3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

(3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 125149724) has the molecular formula C18H19F2N3O3 and a molecular weight of 363.36 g/mol. Its IUPAC name is (3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID125149724
Molecular FormulaC18H19F2N3O3
Molecular Weight363.36 g/mol
Exact Mass363.14
IUPAC Name(3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)N1CC[C@](C)(C(=O)O)C1
InChIInChI=1S/C18H19F2N3O3/c1-10-15(16(24)22-7-6-18(3,9-22)17(25)26)11(2)23(21-10)14-5-4-12(19)8-13(14)20/h4-5,8H,6-7,9H2,1-3H3,(H,25,26)/t18-/m0/s1
InChIKeySKWVWGWNAVTHBW-SFHVURJKSA-N
XLogP2.70
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 125148672
[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[(6R)-2,2,6-trimethylmorpholin-4-yl]methanone
CID 95239411
cyclopropyl-[4-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 55639056
1-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529333
1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63142723
[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 55859167
[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone
CID 86905156
1-(3-fluoro-4-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119257197
[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 55818723
1-(2-bromo-6-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 115910022
(3R)-3-methyl-1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 124696891
1-(2,4-difluorophenyl)-3,5-dimethyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide
CID 55638722

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 125149724) is (3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)N1CC[C@](C)(C(=O)O)C1.
What is the InChIKey of (3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is SKWVWGWNAVTHBW-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19F2N3O3/c1-10-15(16(24)22-7-6-18(3,9-22)17(25)26)11(2)23(21-10)14-5-4-12(19)8-13(14)20/h4-5,8H,6-7,9H2,1-3H3,(H,25,26)/t18-/m0/s1.
What are the key properties of (3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 363.36 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125149724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).