1-[4-(1,3-dioxol-2-yl)phenyl]pyrazole-4-carboxylic acid

C13H10N2O4 — CID 171475014

IUPAC1-[4-(1,3-dioxol-2-yl)phenyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccc(C3OC=CO3)cc2)c1
InChIInChI=1S/C13H10N2O4/c16-12(17)10-7-14-15(8-10)11-3-1-9(2-4-11)13-18-5-6-19-13/h1-8,13H,(H,16,17)
InChIKeyBNLYIQLSCJKAIJ-UHFFFAOYSA-N
MW258.23 g/mol
LogP2.09
Rot. Bonds3

About 1-[4-(1,3-dioxol-2-yl)phenyl]pyrazole-4-carboxylic acid

1-[4-(1,3-dioxol-2-yl)phenyl]pyrazole-4-carboxylic acid (PubChem CID 171475014) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is 1-[4-(1,3-dioxol-2-yl)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1,3-dioxol-2-yl)phenyl]pyrazole-4-carboxylic acid
PubChem CID171475014
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Name1-[4-(1,3-dioxol-2-yl)phenyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccc(C3OC=CO3)cc2)c1
InChIInChI=1S/C13H10N2O4/c16-12(17)10-7-14-15(8-10)11-3-1-9(2-4-11)13-18-5-6-19-13/h1-8,13H,(H,16,17)
InChIKeyBNLYIQLSCJKAIJ-UHFFFAOYSA-N
XLogP2.09
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(1,3-dioxol-2-yl)phenyl]pyrazole-4-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

Related Compounds

1-(4-bromophenyl)pyrazole-4-carboxylic acid
CID 11601417
1-(4-ethylphenyl)pyrazole-4-carboxylic acid
CID 82365536
1-naphthalen-2-ylpyrazole-4-carboxylic acid
CID 53415770
1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82365495
1-(4-butylphenyl)pyrazole-4-carboxylic acid
CID 82365506
1-(4-bromo-3-fluorophenyl)pyrazole-4-carboxylic acid
CID 130121157
1-(3-bromo-4-fluorophenyl)pyrazole-4-carboxylic acid
CID 130121228
1-(4-bromo-3-methylphenyl)pyrazole-4-carboxylic acid
CID 82489333
1-phenylpyrazole-4-carbonyl iodide
CID 130257311
2,2-dimethyl-1-[1-(4-methylphenyl)pyrazol-4-yl]propan-1-one
CID 170135904
2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 14590777
1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole-4-carboxylic acid
CID 152783651

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dioxol-2-yl)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(1,3-dioxol-2-yl)phenyl]pyrazole-4-carboxylic acid (CID 171475014) is 1-[4-(1,3-dioxol-2-yl)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(1,3-dioxol-2-yl)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(1,3-dioxol-2-yl)phenyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2ccc(C3OC=CO3)cc2)c1.
What is the InChIKey of 1-[4-(1,3-dioxol-2-yl)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is BNLYIQLSCJKAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4/c16-12(17)10-7-14-15(8-10)11-3-1-9(2-4-11)13-18-5-6-19-13/h1-8,13H,(H,16,17).
What are the key properties of 1-[4-(1,3-dioxol-2-yl)phenyl]pyrazole-4-carboxylic acid?
1-[4-(1,3-dioxol-2-yl)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 258.23 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dioxol-2-yl)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 171475014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).