1-[(3R)-5-(4-methylphenyl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]ethanone

C20H20N2O — CID 101192942

IUPAC1-[(3R)-5-(4-methylphenyl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C20H20N2O/c1-15-8-11-18(12-9-15)20-14-19(22(21-20)16(2)23)13-10-17-6-4-3-5-7-17/h3-13,19H,14H2,1-2H3/b13-10+/t19-/m0/s1
InChIKeyROEBSOUSFGQADQ-QHSLDKKCSA-N
MW304.39 g/mol
LogP4.03
Rot. Bonds3

About 1-[(3R)-5-(4-methylphenyl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]ethanone

1-[(3R)-5-(4-methylphenyl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 101192942) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[(3R)-5-(4-methylphenyl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-5-(4-methylphenyl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID101192942
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name1-[(3R)-5-(4-methylphenyl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C20H20N2O/c1-15-8-11-18(12-9-15)20-14-19(22(21-20)16(2)23)13-10-17-6-4-3-5-7-17/h3-13,19H,14H2,1-2H3/b13-10+/t19-/m0/s1
InChIKeyROEBSOUSFGQADQ-QHSLDKKCSA-N
XLogP4.03
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-(4-methylphenyl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3R)-5-(4-methylphenyl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]ethanone (CID 101192942) is 1-[(3R)-5-(4-methylphenyl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3R)-5-(4-methylphenyl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3R)-5-(4-methylphenyl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1/C=C/c1ccccc1.
What is the InChIKey of 1-[(3R)-5-(4-methylphenyl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is ROEBSOUSFGQADQ-QHSLDKKCSA-N. The full InChI is InChI=1S/C20H20N2O/c1-15-8-11-18(12-9-15)20-14-19(22(21-20)16(2)23)13-10-17-6-4-3-5-7-17/h3-13,19H,14H2,1-2H3/b13-10+/t19-/m0/s1.
What are the key properties of 1-[(3R)-5-(4-methylphenyl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3R)-5-(4-methylphenyl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 304.39 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-(4-methylphenyl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 101192942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).