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

C15H21F2N3O3 — CID 91647031

IUPAC1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCC(C)Cn1ncc(C(=O)N2CCCC(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)
InChIKeyOVDGEHHCDCCFQX-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.41
Rot. Bonds5

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

1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 91647031) has the molecular formula C15H21F2N3O3 and a molecular weight of 329.35 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID91647031
Molecular FormulaC15H21F2N3O3
Molecular Weight329.35 g/mol
Exact Mass329.16
IUPAC Name1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCC(C)Cn1ncc(C(=O)N2CCCC(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)
InChIKeyOVDGEHHCDCCFQX-UHFFFAOYSA-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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Related Compounds

[(3R*,5R*)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
CID 70719278
1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-3-(3-methyl-2-buten-1-yl)-3-piperidinecarboxylic acid
CID 72883546
[(3R*,5R*)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol
CID 72894759
Ethyl 1-[5-propyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate
CID 42669792
[4-(Hydroxymethyl)-4-methylpiperidin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 75457106
3-[(Cyclopropylmethoxy)methyl]-1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-4,4-difluoropiperidine
CID 124051186
1-(1-Ethylpiperidin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 175488133
ethyl (3S)-1-[5-propyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate
CID 8073993
ethyl (3R)-1-[5-propyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate
CID 8073994
1-[2-[3-(Trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-3-carboxylic acid
CID 43355789
2-[1-[1-Methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]acetamide
CID 53512495
(1,5-Dimethylpyrazol-4-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 53524063

Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid (CID 91647031) is 1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid is CC(C)Cn1ncc(C(=O)N2CCCC(C(=O)O)C2)c1C(F)F.
What is the InChIKey of 1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is OVDGEHHCDCCFQX-UHFFFAOYSA-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).
What are the key properties of 1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
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 1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 91647031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).