(E)-1-(4-benzoyl-1-phenylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one

C21H19N3O2 — CID 45277582

IUPAC(E)-1-(4-benzoyl-1-phenylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1nn(-c2ccccc2)cc1C(=O)c1ccccc1
InChIInChI=1S/C21H19N3O2/c1-23(2)14-13-19(25)20-18(21(26)16-9-5-3-6-10-16)15-24(22-20)17-11-7-4-8-12-17/h3-15H,1-2H3/b14-13+
InChIKeyXFPOPJXCVMKKLE-BUHFOSPRSA-N
MW345.40 g/mol
LogP3.36
Rot. Bonds6

About (E)-1-(4-benzoyl-1-phenylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one

(E)-1-(4-benzoyl-1-phenylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 45277582) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is (E)-1-(4-benzoyl-1-phenylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-benzoyl-1-phenylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID45277582
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name(E)-1-(4-benzoyl-1-phenylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1nn(-c2ccccc2)cc1C(=O)c1ccccc1
InChIInChI=1S/C21H19N3O2/c1-23(2)14-13-19(25)20-18(21(26)16-9-5-3-6-10-16)15-24(22-20)17-11-7-4-8-12-17/h3-15H,1-2H3/b14-13+
InChIKeyXFPOPJXCVMKKLE-BUHFOSPRSA-N
XLogP3.36
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-benzoyl-1-phenylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-benzoyl-1-phenylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one (CID 45277582) is (E)-1-(4-benzoyl-1-phenylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-benzoyl-1-phenylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-benzoyl-1-phenylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C/C(=O)c1nn(-c2ccccc2)cc1C(=O)c1ccccc1.
What is the InChIKey of (E)-1-(4-benzoyl-1-phenylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is XFPOPJXCVMKKLE-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-23(2)14-13-19(25)20-18(21(26)16-9-5-3-6-10-16)15-24(22-20)17-11-7-4-8-12-17/h3-15H,1-2H3/b14-13+.
What are the key properties of (E)-1-(4-benzoyl-1-phenylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one?
(E)-1-(4-benzoyl-1-phenylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 345.40 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-benzoyl-1-phenylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 45277582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).