(E)-1-[4-benzoyl-1-(4-methylphenyl)pyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one

C22H21N3O2 — CID 45277583

IUPAC(E)-1-[4-benzoyl-1-(4-methylphenyl)pyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCc1ccc(-n2cc(C(=O)c3ccccc3)c(C(=O)/C=C/N(C)C)n2)cc1
InChIInChI=1S/C22H21N3O2/c1-16-9-11-18(12-10-16)25-15-19(22(27)17-7-5-4-6-8-17)21(23-25)20(26)13-14-24(2)3/h4-15H,1-3H3/b14-13+
InChIKeyOBOUPYGNURLONI-BUHFOSPRSA-N
MW359.43 g/mol
LogP3.67
Rot. Bonds6

About (E)-1-[4-benzoyl-1-(4-methylphenyl)pyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one

(E)-1-[4-benzoyl-1-(4-methylphenyl)pyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 45277583) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (E)-1-[4-benzoyl-1-(4-methylphenyl)pyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-benzoyl-1-(4-methylphenyl)pyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID45277583
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name(E)-1-[4-benzoyl-1-(4-methylphenyl)pyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCc1ccc(-n2cc(C(=O)c3ccccc3)c(C(=O)/C=C/N(C)C)n2)cc1
InChIInChI=1S/C22H21N3O2/c1-16-9-11-18(12-10-16)25-15-19(22(27)17-7-5-4-6-8-17)21(23-25)20(26)13-14-24(2)3/h4-15H,1-3H3/b14-13+
InChIKeyOBOUPYGNURLONI-BUHFOSPRSA-N
XLogP3.67
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.67
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-(4-methylphenyl)pyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-benzoyl-1-(4-methylphenyl)pyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one (CID 45277583) is (E)-1-[4-benzoyl-1-(4-methylphenyl)pyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-benzoyl-1-(4-methylphenyl)pyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-benzoyl-1-(4-methylphenyl)pyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one is Cc1ccc(-n2cc(C(=O)c3ccccc3)c(C(=O)/C=C/N(C)C)n2)cc1.
What is the InChIKey of (E)-1-[4-benzoyl-1-(4-methylphenyl)pyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is OBOUPYGNURLONI-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-16-9-11-18(12-10-16)25-15-19(22(27)17-7-5-4-6-8-17)21(23-25)20(26)13-14-24(2)3/h4-15H,1-3H3/b14-13+.
What are the key properties of (E)-1-[4-benzoyl-1-(4-methylphenyl)pyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one?
(E)-1-[4-benzoyl-1-(4-methylphenyl)pyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 359.43 g/mol, XLogP of 3.67, 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-(4-methylphenyl)pyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 45277583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).