5-[3-chloro-4-(oxolan-3-yl)phenyl]-1-methylpyrazole-3-carboxylic acid

C15H15ClN2O3 — CID 117491914

IUPAC5-[3-chloro-4-(oxolan-3-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1ccc(C2CCOC2)c(Cl)c1
InChIInChI=1S/C15H15ClN2O3/c1-18-14(7-13(17-18)15(19)20)9-2-3-11(12(16)6-9)10-4-5-21-8-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,19,20)
InChIKeyJJMYPGDYMAHHAP-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.94
Rot. Bonds3

About 5-[3-chloro-4-(oxolan-3-yl)phenyl]-1-methylpyrazole-3-carboxylic acid

5-[3-chloro-4-(oxolan-3-yl)phenyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 117491914) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 5-[3-chloro-4-(oxolan-3-yl)phenyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-chloro-4-(oxolan-3-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID117491914
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name5-[3-chloro-4-(oxolan-3-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1ccc(C2CCOC2)c(Cl)c1
InChIInChI=1S/C15H15ClN2O3/c1-18-14(7-13(17-18)15(19)20)9-2-3-11(12(16)6-9)10-4-5-21-8-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,19,20)
InChIKeyJJMYPGDYMAHHAP-UHFFFAOYSA-N
XLogP2.94
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[3-chloro-4-(oxolan-3-yl)phenyl]-1-methylpyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-(oxolan-3-yl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[3-chloro-4-(oxolan-3-yl)phenyl]-1-methylpyrazole-3-carboxylic acid (CID 117491914) is 5-[3-chloro-4-(oxolan-3-yl)phenyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[3-chloro-4-(oxolan-3-yl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[3-chloro-4-(oxolan-3-yl)phenyl]-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1ccc(C2CCOC2)c(Cl)c1.
What is the InChIKey of 5-[3-chloro-4-(oxolan-3-yl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is JJMYPGDYMAHHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-18-14(7-13(17-18)15(19)20)9-2-3-11(12(16)6-9)10-4-5-21-8-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,19,20).
What are the key properties of 5-[3-chloro-4-(oxolan-3-yl)phenyl]-1-methylpyrazole-3-carboxylic acid?
5-[3-chloro-4-(oxolan-3-yl)phenyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 306.75 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-(oxolan-3-yl)phenyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117491914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).