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

C18H19F2N3O3 — CID 125148672

IUPAC(3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C18H19F2N3O3/c1-10-16(17(24)22-7-3-4-12(9-22)18(25)26)11(2)23(21-10)15-6-5-13(19)8-14(15)20/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,25,26)/t12-/m0/s1
InChIKeyMLEKVVADPSJUPZ-LBPRGKRZSA-N
MW363.36 g/mol
LogP2.70
Rot. Bonds3

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

(3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 125148672) 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]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID125148672
Molecular FormulaC18H19F2N3O3
Molecular Weight363.36 g/mol
Exact Mass363.14
IUPAC Name(3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C18H19F2N3O3/c1-10-16(17(24)22-7-3-4-12(9-22)18(25)26)11(2)23(21-10)15-6-5-13(19)8-14(15)20/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,25,26)/t12-/m0/s1
InChIKeyMLEKVVADPSJUPZ-LBPRGKRZSA-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

cyclopropyl-[4-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 55639056
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone
CID 55639183
(3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125149724
[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[(6R)-2,2,6-trimethylmorpholin-4-yl]methanone
CID 95239411
1-(2,4-difluorophenyl)-3,5-dimethyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide
CID 55638722
[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone
CID 86905156
[3-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone
CID 119595022
[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-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119491020
1-[3-fluoro-4-(4-fluoro-2-methylphenyl)benzoyl]piperidine-3-carboxylic acid
CID 119167628
ethyl 1-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 46612215
[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 55859167

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperidine-3-carboxylic acid (CID 125148672) is (3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperidine-3-carboxylic acid is Cc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is MLEKVVADPSJUPZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19F2N3O3/c1-10-16(17(24)22-7-3-4-12(9-22)18(25)26)11(2)23(21-10)15-6-5-13(19)8-14(15)20/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,25,26)/t12-/m0/s1.
What are the key properties of (3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperidine-3-carboxylic acid?
(3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperidine-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]piperidine-3-carboxylic acid is sourced from PubChem (CID 125148672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).