5-butyl-4-fluoro-1H-pyrazole-3-carboxylic acid

C8H11FN2O2 — CID 10197980

IUPAC5-butyl-4-fluoro-1H-pyrazole-3-carboxylic acid
SMILESCCCCc1[nH]nc(C(=O)O)c1F
InChIInChI=1S/C8H11FN2O2/c1-2-3-4-5-6(9)7(8(12)13)11-10-5/h2-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyXEOROSAMECCMBW-UHFFFAOYSA-N
MW186.19 g/mol
LogP1.59
Rot. Bonds4

About 5-butyl-4-fluoro-1H-pyrazole-3-carboxylic acid

5-butyl-4-fluoro-1H-pyrazole-3-carboxylic acid (PubChem CID 10197980) has the molecular formula C8H11FN2O2 and a molecular weight of 186.19 g/mol. Its IUPAC name is 5-butyl-4-fluoro-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-butyl-4-fluoro-1H-pyrazole-3-carboxylic acid
PubChem CID10197980
Molecular FormulaC8H11FN2O2
Molecular Weight186.19 g/mol
Exact Mass186.08
IUPAC Name5-butyl-4-fluoro-1H-pyrazole-3-carboxylic acid
SMILESCCCCc1[nH]nc(C(=O)O)c1F
InChIInChI=1S/C8H11FN2O2/c1-2-3-4-5-6(9)7(8(12)13)11-10-5/h2-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyXEOROSAMECCMBW-UHFFFAOYSA-N
XLogP1.59
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-fluoro-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-butyl-4-fluoro-1H-pyrazole-3-carboxylic acid (CID 10197980) is 5-butyl-4-fluoro-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-butyl-4-fluoro-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-butyl-4-fluoro-1H-pyrazole-3-carboxylic acid is CCCCc1[nH]nc(C(=O)O)c1F.
What is the InChIKey of 5-butyl-4-fluoro-1H-pyrazole-3-carboxylic acid?
The InChIKey is XEOROSAMECCMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O2/c1-2-3-4-5-6(9)7(8(12)13)11-10-5/h2-4H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 5-butyl-4-fluoro-1H-pyrazole-3-carboxylic acid?
5-butyl-4-fluoro-1H-pyrazole-3-carboxylic acid has a molecular weight of 186.19 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-fluoro-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 10197980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).