3-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid

C14H14N2O3 — CID 82300302

IUPAC3-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
SMILESC=CCn1nc(-c2ccc(OC)cc2)cc1C(=O)O
InChIInChI=1S/C14H14N2O3/c1-3-8-16-13(14(17)18)9-12(15-16)10-4-6-11(19-2)7-5-10/h3-7,9H,1,8H2,2H3,(H,17,18)
InChIKeyPTYXPYVHSHPGFB-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.44
Rot. Bonds5

About 3-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid

3-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid (PubChem CID 82300302) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
PubChem CID82300302
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name3-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
SMILESC=CCn1nc(-c2ccc(OC)cc2)cc1C(=O)O
InChIInChI=1S/C14H14N2O3/c1-3-8-16-13(14(17)18)9-12(15-16)10-4-6-11(19-2)7-5-10/h3-7,9H,1,8H2,2H3,(H,17,18)
InChIKeyPTYXPYVHSHPGFB-UHFFFAOYSA-N
XLogP2.44
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid (CID 82300302) is 3-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid is C=CCn1nc(-c2ccc(OC)cc2)cc1C(=O)O.
What is the InChIKey of 3-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid?
The InChIKey is PTYXPYVHSHPGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-3-8-16-13(14(17)18)9-12(15-16)10-4-6-11(19-2)7-5-10/h3-7,9H,1,8H2,2H3,(H,17,18).
What are the key properties of 3-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid?
3-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid is sourced from PubChem (CID 82300302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).