(3S)-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

C20H26FN3O3 — CID 97144152

IUPAC(3S)-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
SMILESCOCCC[C@@]1(C(=O)O)CCCN(Cc2cnn(-c3cccc(F)c3)c2)C1
InChIInChI=1S/C20H26FN3O3/c1-27-10-4-8-20(19(25)26)7-3-9-23(15-20)13-16-12-22-24(14-16)18-6-2-5-17(21)11-18/h2,5-6,11-12,14H,3-4,7-10,13,15H2,1H3,(H,25,26)/t20-/m0/s1
InChIKeyXWQIXFODATWJFU-FQEVSTJZSA-N
MW375.44 g/mol
LogP3.10
Rot. Bonds8

About (3S)-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

(3S)-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid (PubChem CID 97144152) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is (3S)-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
PubChem CID97144152
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Name(3S)-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
SMILESCOCCC[C@@]1(C(=O)O)CCCN(Cc2cnn(-c3cccc(F)c3)c2)C1
InChIInChI=1S/C20H26FN3O3/c1-27-10-4-8-20(19(25)26)7-3-9-23(15-20)13-16-12-22-24(14-16)18-6-2-5-17(21)11-18/h2,5-6,11-12,14H,3-4,7-10,13,15H2,1H3,(H,25,26)/t20-/m0/s1
InChIKeyXWQIXFODATWJFU-FQEVSTJZSA-N
XLogP3.10
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid (CID 97144152) is (3S)-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid is COCCC[C@@]1(C(=O)O)CCCN(Cc2cnn(-c3cccc(F)c3)c2)C1.
What is the InChIKey of (3S)-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The InChIKey is XWQIXFODATWJFU-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H26FN3O3/c1-27-10-4-8-20(19(25)26)7-3-9-23(15-20)13-16-12-22-24(14-16)18-6-2-5-17(21)11-18/h2,5-6,11-12,14H,3-4,7-10,13,15H2,1H3,(H,25,26)/t20-/m0/s1.
What are the key properties of (3S)-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
(3S)-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid has a molecular weight of 375.44 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97144152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).