(E)-1-(4-bromophenyl)-3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]prop-2-en-1-one

C24H19BrN2O — CID 92846864

IUPAC(E)-1-(4-bromophenyl)-3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]prop-2-en-1-one
SMILESO=C(/C=C/C1=NN(c2ccccc2)[C@H](c2ccccc2)C1)c1ccc(Br)cc1
InChIInChI=1S/C24H19BrN2O/c25-20-13-11-19(12-14-20)24(28)16-15-21-17-23(18-7-3-1-4-8-18)27(26-21)22-9-5-2-6-10-22/h1-16,23H,17H2/b16-15+/t23-/m0/s1
InChIKeySHRIWFBMSXEZQC-TVXVBNPNSA-N
MW431.33 g/mol
LogP6.20
Rot. Bonds5

About (E)-1-(4-bromophenyl)-3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]prop-2-en-1-one

(E)-1-(4-bromophenyl)-3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]prop-2-en-1-one (PubChem CID 92846864) has the molecular formula C24H19BrN2O and a molecular weight of 431.33 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]prop-2-en-1-one
PubChem CID92846864
Molecular FormulaC24H19BrN2O
Molecular Weight431.33 g/mol
Exact Mass430.07
IUPAC Name(E)-1-(4-bromophenyl)-3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]prop-2-en-1-one
SMILESO=C(/C=C/C1=NN(c2ccccc2)[C@H](c2ccccc2)C1)c1ccc(Br)cc1
InChIInChI=1S/C24H19BrN2O/c25-20-13-11-19(12-14-20)24(28)16-15-21-17-23(18-7-3-1-4-8-18)27(26-21)22-9-5-2-6-10-22/h1-16,23H,17H2/b16-15+/t23-/m0/s1
InChIKeySHRIWFBMSXEZQC-TVXVBNPNSA-N
XLogP6.20
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.33
LogP ≤ 56.20
H-Bond Donors ≤ 50
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)-1-(4-bromophenyl)-3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]prop-2-en-1-one (CID 92846864) is (E)-1-(4-bromophenyl)-3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]prop-2-en-1-one is O=C(/C=C/C1=NN(c2ccccc2)[C@H](c2ccccc2)C1)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]prop-2-en-1-one?
The InChIKey is SHRIWFBMSXEZQC-TVXVBNPNSA-N. The full InChI is InChI=1S/C24H19BrN2O/c25-20-13-11-19(12-14-20)24(28)16-15-21-17-23(18-7-3-1-4-8-18)27(26-21)22-9-5-2-6-10-22/h1-16,23H,17H2/b16-15+/t23-/m0/s1.
What are the key properties of (E)-1-(4-bromophenyl)-3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]prop-2-en-1-one has a molecular weight of 431.33 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 92846864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).