4-(4-chloro-2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid

C11H8ClFN2O2 — CID 170457601

IUPAC4-(4-chloro-2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(-c2ccc(Cl)cc2F)c(C(=O)O)n1
InChIInChI=1S/C11H8ClFN2O2/c1-15-5-8(10(14-15)11(16)17)7-3-2-6(12)4-9(7)13/h2-5H,1H3,(H,16,17)
InChIKeyBZSGNBBJYCVPCQ-UHFFFAOYSA-N
MW254.65 g/mol
LogP2.58
Rot. Bonds2

About 4-(4-chloro-2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid

4-(4-chloro-2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 170457601) has the molecular formula C11H8ClFN2O2 and a molecular weight of 254.65 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID170457601
Molecular FormulaC11H8ClFN2O2
Molecular Weight254.65 g/mol
Exact Mass254.03
IUPAC Name4-(4-chloro-2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(-c2ccc(Cl)cc2F)c(C(=O)O)n1
InChIInChI=1S/C11H8ClFN2O2/c1-15-5-8(10(14-15)11(16)17)7-3-2-6(12)4-9(7)13/h2-5H,1H3,(H,16,17)
InChIKeyBZSGNBBJYCVPCQ-UHFFFAOYSA-N
XLogP2.58
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.65
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid (CID 170457601) is 4-(4-chloro-2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid is Cn1cc(-c2ccc(Cl)cc2F)c(C(=O)O)n1.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is BZSGNBBJYCVPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O2/c1-15-5-8(10(14-15)11(16)17)7-3-2-6(12)4-9(7)13/h2-5H,1H3,(H,16,17).
What are the key properties of 4-(4-chloro-2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid?
4-(4-chloro-2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 254.65 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 170457601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).