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

C11H13F2N3O3 — CID 136556171

IUPAC1-[1-(difluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)c2cnn(C(F)F)c2)C1
InChIInChI=1S/C11H13F2N3O3/c12-11(13)16-6-8(4-14-16)9(17)15-3-1-2-7(5-15)10(18)19/h4,6-7,11H,1-3,5H2,(H,18,19)
InChIKeyTZJKHRVXHXQKIV-UHFFFAOYSA-N
MW273.24 g/mol
LogP1.22
Rot. Bonds3

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

1-[1-(difluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 136556171) has the molecular formula C11H13F2N3O3 and a molecular weight of 273.24 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(difluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID136556171
Molecular FormulaC11H13F2N3O3
Molecular Weight273.24 g/mol
Exact Mass273.09
IUPAC Name1-[1-(difluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)c2cnn(C(F)F)c2)C1
InChIInChI=1S/C11H13F2N3O3/c12-11(13)16-6-8(4-14-16)9(17)15-3-1-2-7(5-15)10(18)19/h4,6-7,11H,1-3,5H2,(H,18,19)
InChIKeyTZJKHRVXHXQKIV-UHFFFAOYSA-N
XLogP1.22
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(difluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid (CID 136556171) is 1-[1-(difluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(difluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(difluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)c2cnn(C(F)F)c2)C1.
What is the InChIKey of 1-[1-(difluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is TZJKHRVXHXQKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O3/c12-11(13)16-6-8(4-14-16)9(17)15-3-1-2-7(5-15)10(18)19/h4,6-7,11H,1-3,5H2,(H,18,19).
What are the key properties of 1-[1-(difluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
1-[1-(difluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 273.24 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 136556171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).