4-fluoro-5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid

C8H11FN2O2 — CID 118484988

IUPAC4-fluoro-5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid
SMILESCC(C)Cc1[nH]nc(C(=O)O)c1F
InChIInChI=1S/C8H11FN2O2/c1-4(2)3-5-6(9)7(8(12)13)11-10-5/h4H,3H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyJTXJHYNWJCQIKK-UHFFFAOYSA-N
MW186.19 g/mol
LogP1.45
Rot. Bonds3

About 4-fluoro-5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid

4-fluoro-5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid (PubChem CID 118484988) has the molecular formula C8H11FN2O2 and a molecular weight of 186.19 g/mol. Its IUPAC name is 4-fluoro-5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid
PubChem CID118484988
Molecular FormulaC8H11FN2O2
Molecular Weight186.19 g/mol
Exact Mass186.08
IUPAC Name4-fluoro-5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid
SMILESCC(C)Cc1[nH]nc(C(=O)O)c1F
InChIInChI=1S/C8H11FN2O2/c1-4(2)3-5-6(9)7(8(12)13)11-10-5/h4H,3H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyJTXJHYNWJCQIKK-UHFFFAOYSA-N
XLogP1.45
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-fluoro-5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid (CID 118484988) is 4-fluoro-5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-fluoro-5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-fluoro-5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid is CC(C)Cc1[nH]nc(C(=O)O)c1F.
What is the InChIKey of 4-fluoro-5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid?
The InChIKey is JTXJHYNWJCQIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O2/c1-4(2)3-5-6(9)7(8(12)13)11-10-5/h4H,3H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 4-fluoro-5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid?
4-fluoro-5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid has a molecular weight of 186.19 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 118484988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).