(3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylic acid

C19H22FN3O3 — CID 99638797

IUPAC(3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCC(C)c1c(C(=O)N2CCC[C@H](C(=O)O)C2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C19H22FN3O3/c1-12(2)17-16(10-21-23(17)15-7-5-14(20)6-8-15)18(24)22-9-3-4-13(11-22)19(25)26/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,25,26)/t13-/m0/s1
InChIKeyLNUXQDGQYPPCKM-ZDUSSCGKSA-N
MW359.40 g/mol
LogP3.07
Rot. Bonds4

About (3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylic acid

(3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 99638797) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is (3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID99638797
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name(3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCC(C)c1c(C(=O)N2CCC[C@H](C(=O)O)C2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C19H22FN3O3/c1-12(2)17-16(10-21-23(17)15-7-5-14(20)6-8-15)18(24)22-9-3-4-13(11-22)19(25)26/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,25,26)/t13-/m0/s1
InChIKeyLNUXQDGQYPPCKM-ZDUSSCGKSA-N
XLogP3.07
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119173520
1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-4-carboxamide
CID 31901327
1,4-diazepan-1-yl-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone
CID 119416222
(3S)-1-[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119113662
(3S)-1-[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119113534
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 46454828
N-(2-aminoethyl)-1-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxamide;hydrochloride
CID 119479456
[4-(ethylaminomethyl)piperidin-1-yl]-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone
CID 119646121
4-[4-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721063
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[(3S)-1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-3-yl]methanone
CID 92595156
4-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119239693
(3-ethoxypiperidin-1-yl)-[1-(4-methylphenyl)-5-propan-2-ylpyrazol-4-yl]methanone
CID 47736836

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylic acid (CID 99638797) is (3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylic acid is CC(C)c1c(C(=O)N2CCC[C@H](C(=O)O)C2)cnn1-c1ccc(F)cc1.
What is the InChIKey of (3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is LNUXQDGQYPPCKM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-12(2)17-16(10-21-23(17)15-7-5-14(20)6-8-15)18(24)22-9-3-4-13(11-22)19(25)26/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,25,26)/t13-/m0/s1.
What are the key properties of (3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylic acid?
(3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 359.40 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 99638797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).