5-(chloromethyl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid

C11H8ClFN2O2 — CID 164580458

IUPAC5-(chloromethyl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccccc2F)c1CCl
InChIInChI=1S/C11H8ClFN2O2/c12-5-10-7(11(16)17)6-14-15(10)9-4-2-1-3-8(9)13/h1-4,6H,5H2,(H,16,17)
InChIKeyIHUBTXKMOROVPD-UHFFFAOYSA-N
MW254.65 g/mol
LogP2.45
Rot. Bonds3

About 5-(chloromethyl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid

5-(chloromethyl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid (PubChem CID 164580458) has the molecular formula C11H8ClFN2O2 and a molecular weight of 254.65 g/mol. Its IUPAC name is 5-(chloromethyl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(chloromethyl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid
PubChem CID164580458
Molecular FormulaC11H8ClFN2O2
Molecular Weight254.65 g/mol
Exact Mass254.03
IUPAC Name5-(chloromethyl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccccc2F)c1CCl
InChIInChI=1S/C11H8ClFN2O2/c12-5-10-7(11(16)17)6-14-15(10)9-4-2-1-3-8(9)13/h1-4,6H,5H2,(H,16,17)
InChIKeyIHUBTXKMOROVPD-UHFFFAOYSA-N
XLogP2.45
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.65
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-(2-fluorophenyl)pyrazole-5-carboxylic acid
CID 83868932
1-(2-fluorophenyl)-5-pyridin-3-ylpyrazole-4-carboxylic acid
CID 82361520
4-(chloromethyl)-5-ethyl-1-(2-fluorophenyl)pyrazole
CID 66438366
1-(2-hydroxyphenyl)-5-propylpyrazole-4-carboxylic acid
CID 82361204
N-benzyl-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 46585795
1-(2-hydroxyphenyl)-5-(2-methylpropyl)pyrazole-4-carboxylic acid
CID 82361421
5-ethyl-1-(2-propan-2-ylphenyl)pyrazole-4-carboxylic acid
CID 82361158
[5-amino-1-(2-fluorophenyl)pyrazol-4-yl]-(4-chlorophenyl)methanone
CID 91871204
5-ethyl-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82361151
methyl 4-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]butanoate
CID 39642778
1-benzyl-5-fluoropyrazole-4-carboxylic acid
CID 115031839
(4-ethylpiperazin-1-yl)-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]methanone
CID 134023843

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-(chloromethyl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid (CID 164580458) is 5-(chloromethyl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(chloromethyl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(chloromethyl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2ccccc2F)c1CCl.
What is the InChIKey of 5-(chloromethyl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid?
The InChIKey is IHUBTXKMOROVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O2/c12-5-10-7(11(16)17)6-14-15(10)9-4-2-1-3-8(9)13/h1-4,6H,5H2,(H,16,17).
What are the key properties of 5-(chloromethyl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid?
5-(chloromethyl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid has a molecular weight of 254.65 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 164580458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).