(3S)-1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid

C15H21F2N3O3 — CID 99851511

IUPAC(3S)-1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCC(C)Cn1ncc(C(=O)N2CCC[C@H](C(=O)O)C2)c1C(F)F
InChIInChI=1S/C15H21F2N3O3/c1-9(2)7-20-12(13(16)17)11(6-18-20)14(21)19-5-3-4-10(8-19)15(22)23/h6,9-10,13H,3-5,7-8H2,1-2H3,(H,22,23)/t10-/m0/s1
InChIKeyOVDGEHHCDCCFQX-JTQLQIEISA-N
MW329.35 g/mol
LogP2.41
Rot. Bonds5

About (3S)-1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid

(3S)-1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 99851511) has the molecular formula C15H21F2N3O3 and a molecular weight of 329.35 g/mol. Its IUPAC name is (3S)-1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID99851511
Molecular FormulaC15H21F2N3O3
Molecular Weight329.35 g/mol
Exact Mass329.16
IUPAC Name(3S)-1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCC(C)Cn1ncc(C(=O)N2CCC[C@H](C(=O)O)C2)c1C(F)F
InChIInChI=1S/C15H21F2N3O3/c1-9(2)7-20-12(13(16)17)11(6-18-20)14(21)19-5-3-4-10(8-19)15(22)23/h6,9-10,13H,3-5,7-8H2,1-2H3,(H,22,23)/t10-/m0/s1
InChIKeyOVDGEHHCDCCFQX-JTQLQIEISA-N
XLogP2.41
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid (CID 99851511) is (3S)-1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid is CC(C)Cn1ncc(C(=O)N2CCC[C@H](C(=O)O)C2)c1C(F)F.
What is the InChIKey of (3S)-1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is OVDGEHHCDCCFQX-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21F2N3O3/c1-9(2)7-20-12(13(16)17)11(6-18-20)14(21)19-5-3-4-10(8-19)15(22)23/h6,9-10,13H,3-5,7-8H2,1-2H3,(H,22,23)/t10-/m0/s1.
What are the key properties of (3S)-1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
(3S)-1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 329.35 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 99851511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).