3-chloro-1-methylpyrazole-4-carboxylic acid

C5H5ClN2O2 — CID 23361849

IUPAC3-chloro-1-methylpyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(Cl)n1
InChIInChI=1S/C5H5ClN2O2/c1-8-2-3(5(9)10)4(6)7-8/h2H,1H3,(H,9,10)
InChIKeyOBOOPWDQTYAVEJ-UHFFFAOYSA-N
MW160.56 g/mol
LogP0.77
Rot. Bonds1

About 3-chloro-1-methylpyrazole-4-carboxylic acid

3-chloro-1-methylpyrazole-4-carboxylic acid (PubChem CID 23361849) has the molecular formula C5H5ClN2O2 and a molecular weight of 160.56 g/mol. Its IUPAC name is 3-chloro-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-chloro-1-methylpyrazole-4-carboxylic acid
PubChem CID23361849
Molecular FormulaC5H5ClN2O2
Molecular Weight160.56 g/mol
Exact Mass160.00
IUPAC Name3-chloro-1-methylpyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(Cl)n1
InChIInChI=1S/C5H5ClN2O2/c1-8-2-3(5(9)10)4(6)7-8/h2H,1H3,(H,9,10)
InChIKeyOBOOPWDQTYAVEJ-UHFFFAOYSA-N
XLogP0.77
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.56
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 3-chloro-1-methylpyrazole-4-carboxylic acid (CID 23361849) is 3-chloro-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-chloro-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-chloro-1-methylpyrazole-4-carboxylic acid is Cn1cc(C(=O)O)c(Cl)n1.
What is the InChIKey of 3-chloro-1-methylpyrazole-4-carboxylic acid?
The InChIKey is OBOOPWDQTYAVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2O2/c1-8-2-3(5(9)10)4(6)7-8/h2H,1H3,(H,9,10).
What are the key properties of 3-chloro-1-methylpyrazole-4-carboxylic acid?
3-chloro-1-methylpyrazole-4-carboxylic acid has a molecular weight of 160.56 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 23361849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).