(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one

C22H18N4O — CID 19543200

IUPAC(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCn1cc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cn1
InChIInChI=1S/C22H18N4O/c1-25-15-19(14-23-25)21(27)13-12-18-16-26(20-10-6-3-7-11-20)24-22(18)17-8-4-2-5-9-17/h2-16H,1H3/b13-12+
InChIKeyULZPZDOMBLULFG-OUKQBFOZSA-N
MW354.41 g/mol
LogP4.17
Rot. Bonds5

About (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one

(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19543200) has the molecular formula C22H18N4O and a molecular weight of 354.41 g/mol. Its IUPAC name is (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19543200
Molecular FormulaC22H18N4O
Molecular Weight354.41 g/mol
Exact Mass354.15
IUPAC Name(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCn1cc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cn1
InChIInChI=1S/C22H18N4O/c1-25-15-19(14-23-25)21(27)13-12-18-16-26(20-10-6-3-7-11-20)24-22(18)17-8-4-2-5-9-17/h2-16H,1H3/b13-12+
InChIKeyULZPZDOMBLULFG-OUKQBFOZSA-N
XLogP4.17
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.17
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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Related Compounds

(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 60590626
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 5064210
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854158
(E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 118734043
1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 2876111
(E)-1-(4-methylphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
CID 18228455
(Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 2282682
(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2360790
1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 2901779
(E)-1-(3-hydroxyphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 9448234
phenyl (Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2423672
(E)-N-tert-butyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 78777734

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (CID 19543200) is (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is Cn1cc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cn1.
What is the InChIKey of (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is ULZPZDOMBLULFG-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H18N4O/c1-25-15-19(14-23-25)21(27)13-12-18-16-26(20-10-6-3-7-11-20)24-22(18)17-8-4-2-5-9-17/h2-16H,1H3/b13-12+.
What are the key properties of (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 354.41 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19543200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).