(E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoic acid

C20H18N2O2 — CID 6235469

IUPAC(E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1ccc(Cn2cc(/C=C/C(=O)O)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H18N2O2/c1-15-7-9-16(10-8-15)13-22-14-18(11-12-19(23)24)20(21-22)17-5-3-2-4-6-17/h2-12,14H,13H2,1H3,(H,23,24)/b12-11+
InChIKeyFFHXTJJVOADTNT-VAWYXSNFSA-N
MW318.38 g/mol
LogP4.00
Rot. Bonds5

About (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoic acid

(E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 6235469) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoic acid
PubChem CID6235469
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name(E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1ccc(Cn2cc(/C=C/C(=O)O)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H18N2O2/c1-15-7-9-16(10-8-15)13-22-14-18(11-12-19(23)24)20(21-22)17-5-3-2-4-6-17/h2-12,14H,13H2,1H3,(H,23,24)/b12-11+
InChIKeyFFHXTJJVOADTNT-VAWYXSNFSA-N
XLogP4.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoic acid (CID 6235469) is (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoic acid is Cc1ccc(Cn2cc(/C=C/C(=O)O)c(-c3ccccc3)n2)cc1.
What is the InChIKey of (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is FFHXTJJVOADTNT-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-15-7-9-16(10-8-15)13-22-14-18(11-12-19(23)24)20(21-22)17-5-3-2-4-6-17/h2-12,14H,13H2,1H3,(H,23,24)/b12-11+.
What are the key properties of (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 318.38 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 6235469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).