(E)-1-(5-benzylthiophen-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one

C29H22N2OS — CID 19561333

IUPAC(E)-1-(5-benzylthiophen-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(Cc2ccccc2)s1
InChIInChI=1S/C29H22N2OS/c32-27(28-19-17-26(33-28)20-22-10-4-1-5-11-22)18-16-24-21-31(25-14-8-3-9-15-25)30-29(24)23-12-6-2-7-13-23/h1-19,21H,20H2/b18-16+
InChIKeyVWDUZQHZBPKIIB-FBMGVBCBSA-N
MW446.58 g/mol
LogP7.09
Rot. Bonds7

About (E)-1-(5-benzylthiophen-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one

(E)-1-(5-benzylthiophen-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19561333) has the molecular formula C29H22N2OS and a molecular weight of 446.58 g/mol. Its IUPAC name is (E)-1-(5-benzylthiophen-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-benzylthiophen-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19561333
Molecular FormulaC29H22N2OS
Molecular Weight446.58 g/mol
Exact Mass446.15
IUPAC Name(E)-1-(5-benzylthiophen-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(Cc2ccccc2)s1
InChIInChI=1S/C29H22N2OS/c32-27(28-19-17-26(33-28)20-22-10-4-1-5-11-22)18-16-24-21-31(25-14-8-3-9-15-25)30-29(24)23-12-6-2-7-13-23/h1-19,21H,20H2/b18-16+
InChIKeyVWDUZQHZBPKIIB-FBMGVBCBSA-N
XLogP7.09
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(5-chlorothiophen-2-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 3994984
(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2360790
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-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one
CID 5337368
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543200
(E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 118734043
(Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 2282682
(E)-1-(5-benzylthiophen-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 19563052
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4842003
[2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2375366
1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one
CID 4704593

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-benzylthiophen-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-benzylthiophen-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one (CID 19561333) is (E)-1-(5-benzylthiophen-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-benzylthiophen-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-benzylthiophen-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(Cc2ccccc2)s1.
What is the InChIKey of (E)-1-(5-benzylthiophen-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is VWDUZQHZBPKIIB-FBMGVBCBSA-N. The full InChI is InChI=1S/C29H22N2OS/c32-27(28-19-17-26(33-28)20-22-10-4-1-5-11-22)18-16-24-21-31(25-14-8-3-9-15-25)30-29(24)23-12-6-2-7-13-23/h1-19,21H,20H2/b18-16+.
What are the key properties of (E)-1-(5-benzylthiophen-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-(5-benzylthiophen-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 446.58 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-benzylthiophen-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19561333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).