1-[(2-chloro-3-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid

C12H10ClFN2O2 — CID 112652512

IUPAC1-[(2-chloro-3-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1Cc1cccc(F)c1Cl
InChIInChI=1S/C12H10ClFN2O2/c1-7-9(12(17)18)5-15-16(7)6-8-3-2-4-10(14)11(8)13/h2-5H,6H2,1H3,(H,17,18)
InChIKeyGNMHKZDONWDWSN-UHFFFAOYSA-N
MW268.67 g/mol
LogP2.73
Rot. Bonds3

About 1-[(2-chloro-3-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid

1-[(2-chloro-3-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid (PubChem CID 112652512) has the molecular formula C12H10ClFN2O2 and a molecular weight of 268.67 g/mol. Its IUPAC name is 1-[(2-chloro-3-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-3-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid
PubChem CID112652512
Molecular FormulaC12H10ClFN2O2
Molecular Weight268.67 g/mol
Exact Mass268.04
IUPAC Name1-[(2-chloro-3-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1Cc1cccc(F)c1Cl
InChIInChI=1S/C12H10ClFN2O2/c1-7-9(12(17)18)5-15-16(7)6-8-3-2-4-10(14)11(8)13/h2-5H,6H2,1H3,(H,17,18)
InChIKeyGNMHKZDONWDWSN-UHFFFAOYSA-N
XLogP2.73
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.67
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-3-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[(2-chloro-3-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid (CID 112652512) is 1-[(2-chloro-3-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-3-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-3-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid is Cc1c(C(=O)O)cnn1Cc1cccc(F)c1Cl.
What is the InChIKey of 1-[(2-chloro-3-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid?
The InChIKey is GNMHKZDONWDWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2/c1-7-9(12(17)18)5-15-16(7)6-8-3-2-4-10(14)11(8)13/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 1-[(2-chloro-3-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid?
1-[(2-chloro-3-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid has a molecular weight of 268.67 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 112652512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).