(3S)-1-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid

C18H20FN3O3 — CID 119173520

IUPAC(3S)-1-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCCc1c(C(=O)N2CCC[C@H](C(=O)O)C2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C18H20FN3O3/c1-2-16-15(10-20-22(16)14-7-5-13(19)6-8-14)17(23)21-9-3-4-12(11-21)18(24)25/h5-8,10,12H,2-4,9,11H2,1H3,(H,24,25)/t12-/m0/s1
InChIKeyJHRWGJMIODVPBK-LBPRGKRZSA-N
MW345.37 g/mol
LogP2.51
Rot. Bonds4

About (3S)-1-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid

(3S)-1-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 119173520) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is (3S)-1-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID119173520
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name(3S)-1-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCCc1c(C(=O)N2CCC[C@H](C(=O)O)C2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C18H20FN3O3/c1-2-16-15(10-20-22(16)14-7-5-13(19)6-8-14)17(23)21-9-3-4-12(11-21)18(24)25/h5-8,10,12H,2-4,9,11H2,1H3,(H,24,25)/t12-/m0/s1
InChIKeyJHRWGJMIODVPBK-LBPRGKRZSA-N
XLogP2.51
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119166052
[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110886741
(3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 99638797
N-(2-aminoethyl)-1-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxamide;hydrochloride
CID 119480273
1-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55815469
(3,5-dimethylpiperidin-1-yl)-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]methanone
CID 46589101
[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-thiomorpholin-4-ylmethanone
CID 56815923
(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
[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 126773665
ethyl (3S)-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 29227904
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[(3S)-1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-3-yl]methanone
CID 92595156

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid (CID 119173520) is (3S)-1-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid is CCc1c(C(=O)N2CCC[C@H](C(=O)O)C2)cnn1-c1ccc(F)cc1.
What is the InChIKey of (3S)-1-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is JHRWGJMIODVPBK-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-2-16-15(10-20-22(16)14-7-5-13(19)6-8-14)17(23)21-9-3-4-12(11-21)18(24)25/h5-8,10,12H,2-4,9,11H2,1H3,(H,24,25)/t12-/m0/s1.
What are the key properties of (3S)-1-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
(3S)-1-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 345.37 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119173520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).