1-(3-fluoro-3-methylbutyl)pyrazole-4-carboxylic acid

C9H13FN2O2 — CID 84669388

IUPAC1-(3-fluoro-3-methylbutyl)pyrazole-4-carboxylic acid
SMILESCC(C)(F)CCn1cc(C(=O)O)cn1
InChIInChI=1S/C9H13FN2O2/c1-9(2,10)3-4-12-6-7(5-11-12)8(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeySYDFOJNCOIKMLG-UHFFFAOYSA-N
MW200.21 g/mol
LogP1.72
Rot. Bonds4

About 1-(3-fluoro-3-methylbutyl)pyrazole-4-carboxylic acid

1-(3-fluoro-3-methylbutyl)pyrazole-4-carboxylic acid (PubChem CID 84669388) has the molecular formula C9H13FN2O2 and a molecular weight of 200.21 g/mol. Its IUPAC name is 1-(3-fluoro-3-methylbutyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-3-methylbutyl)pyrazole-4-carboxylic acid
PubChem CID84669388
Molecular FormulaC9H13FN2O2
Molecular Weight200.21 g/mol
Exact Mass200.10
IUPAC Name1-(3-fluoro-3-methylbutyl)pyrazole-4-carboxylic acid
SMILESCC(C)(F)CCn1cc(C(=O)O)cn1
InChIInChI=1S/C9H13FN2O2/c1-9(2,10)3-4-12-6-7(5-11-12)8(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeySYDFOJNCOIKMLG-UHFFFAOYSA-N
XLogP1.72
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-3-methylbutyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-fluoro-3-methylbutyl)pyrazole-4-carboxylic acid (CID 84669388) is 1-(3-fluoro-3-methylbutyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-3-methylbutyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-3-methylbutyl)pyrazole-4-carboxylic acid is CC(C)(F)CCn1cc(C(=O)O)cn1.
What is the InChIKey of 1-(3-fluoro-3-methylbutyl)pyrazole-4-carboxylic acid?
The InChIKey is SYDFOJNCOIKMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O2/c1-9(2,10)3-4-12-6-7(5-11-12)8(13)14/h5-6H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 1-(3-fluoro-3-methylbutyl)pyrazole-4-carboxylic acid?
1-(3-fluoro-3-methylbutyl)pyrazole-4-carboxylic acid has a molecular weight of 200.21 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-3-methylbutyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 84669388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).