4-[(4,4-difluoropiperidine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid

C12H16F2N4O3 — CID 166301814

IUPAC4-[(4,4-difluoropiperidine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid
SMILESCCn1cc(NC(=O)N2CCC(F)(F)CC2)c(C(=O)O)n1
InChIInChI=1S/C12H16F2N4O3/c1-2-18-7-8(9(16-18)10(19)20)15-11(21)17-5-3-12(13,14)4-6-17/h7H,2-6H2,1H3,(H,15,21)(H,19,20)
InChIKeyOWTMOWPVXGIRAG-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.86
Rot. Bonds3

About 4-[(4,4-difluoropiperidine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid

4-[(4,4-difluoropiperidine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid (PubChem CID 166301814) has the molecular formula C12H16F2N4O3 and a molecular weight of 302.28 g/mol. Its IUPAC name is 4-[(4,4-difluoropiperidine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4,4-difluoropiperidine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid
PubChem CID166301814
Molecular FormulaC12H16F2N4O3
Molecular Weight302.28 g/mol
Exact Mass302.12
IUPAC Name4-[(4,4-difluoropiperidine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid
SMILESCCn1cc(NC(=O)N2CCC(F)(F)CC2)c(C(=O)O)n1
InChIInChI=1S/C12H16F2N4O3/c1-2-18-7-8(9(16-18)10(19)20)15-11(21)17-5-3-12(13,14)4-6-17/h7H,2-6H2,1H3,(H,15,21)(H,19,20)
InChIKeyOWTMOWPVXGIRAG-UHFFFAOYSA-N
XLogP1.86
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-difluoropiperidine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[(4,4-difluoropiperidine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid (CID 166301814) is 4-[(4,4-difluoropiperidine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[(4,4-difluoropiperidine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[(4,4-difluoropiperidine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid is CCn1cc(NC(=O)N2CCC(F)(F)CC2)c(C(=O)O)n1.
What is the InChIKey of 4-[(4,4-difluoropiperidine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid?
The InChIKey is OWTMOWPVXGIRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N4O3/c1-2-18-7-8(9(16-18)10(19)20)15-11(21)17-5-3-12(13,14)4-6-17/h7H,2-6H2,1H3,(H,15,21)(H,19,20).
What are the key properties of 4-[(4,4-difluoropiperidine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid?
4-[(4,4-difluoropiperidine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid has a molecular weight of 302.28 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-difluoropiperidine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid is sourced from PubChem (CID 166301814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).