4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole-5-carboxylic acid

C9H12ClFN2O2 — CID 58425463

IUPAC4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(C(C)(C)CF)c(Cl)c1C(=O)O
InChIInChI=1S/C9H12ClFN2O2/c1-9(2,4-11)7-5(10)6(8(14)15)13(3)12-7/h4H2,1-3H3,(H,14,15)
InChIKeyOCQKRGICCWODMZ-UHFFFAOYSA-N
MW234.66 g/mol
LogP2.02
Rot. Bonds3

About 4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole-5-carboxylic acid

4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole-5-carboxylic acid (PubChem CID 58425463) has the molecular formula C9H12ClFN2O2 and a molecular weight of 234.66 g/mol. Its IUPAC name is 4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole-5-carboxylic acid
PubChem CID58425463
Molecular FormulaC9H12ClFN2O2
Molecular Weight234.66 g/mol
Exact Mass234.06
IUPAC Name4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(C(C)(C)CF)c(Cl)c1C(=O)O
InChIInChI=1S/C9H12ClFN2O2/c1-9(2,4-11)7-5(10)6(8(14)15)13(3)12-7/h4H2,1-3H3,(H,14,15)
InChIKeyOCQKRGICCWODMZ-UHFFFAOYSA-N
XLogP2.02
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.66
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole-5-carboxylic acid (CID 58425463) is 4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole-5-carboxylic acid is Cn1nc(C(C)(C)CF)c(Cl)c1C(=O)O.
What is the InChIKey of 4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole-5-carboxylic acid?
The InChIKey is OCQKRGICCWODMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClFN2O2/c1-9(2,4-11)7-5(10)6(8(14)15)13(3)12-7/h4H2,1-3H3,(H,14,15).
What are the key properties of 4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole-5-carboxylic acid?
4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole-5-carboxylic acid has a molecular weight of 234.66 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 58425463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).