(E)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-enoic acid

C21H20N2O2 — CID 6235451

IUPAC(E)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-enoic acid
SMILESCCc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)O)cc1
InChIInChI=1S/C21H20N2O2/c1-2-16-8-10-18(11-9-16)21-19(12-13-20(24)25)15-23(22-21)14-17-6-4-3-5-7-17/h3-13,15H,2,14H2,1H3,(H,24,25)/b13-12+
InChIKeyQIFRYXOWETUXID-OUKQBFOZSA-N
MW332.40 g/mol
LogP4.26
Rot. Bonds6

About (E)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-enoic acid

(E)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-enoic acid (PubChem CID 6235451) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is (E)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-enoic acid
PubChem CID6235451
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name(E)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-enoic acid
SMILESCCc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)O)cc1
InChIInChI=1S/C21H20N2O2/c1-2-16-8-10-18(11-9-16)21-19(12-13-20(24)25)15-23(22-21)14-17-6-4-3-5-7-17/h3-13,15H,2,14H2,1H3,(H,24,25)/b13-12+
InChIKeyQIFRYXOWETUXID-OUKQBFOZSA-N
XLogP4.26
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.26
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-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-enoic acid (CID 6235451) is (E)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-enoic acid is CCc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is QIFRYXOWETUXID-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-2-16-8-10-18(11-9-16)21-19(12-13-20(24)25)15-23(22-21)14-17-6-4-3-5-7-17/h3-13,15H,2,14H2,1H3,(H,24,25)/b13-12+.
What are the key properties of (E)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-enoic acid?
(E)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 332.40 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 6235451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).