N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-5-phenylpent-1-en-2-yl]benzamide

C33H27N3O2 — CID 161312200

IUPACN-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-5-phenylpent-1-en-2-yl]benzamide
SMILESO=C(CCc1ccccc1)/C(=C\c1cn(-c2ccccc2)nc1-c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C33H27N3O2/c37-31(22-21-25-13-5-1-6-14-25)30(34-33(38)27-17-9-3-10-18-27)23-28-24-36(29-19-11-4-12-20-29)35-32(28)26-15-7-2-8-16-26/h1-20,23-24H,21-22H2,(H,34,38)/b30-23+
InChIKeyVJARNQHYJCXDDP-JJKYIXSRSA-N
MW497.60 g/mol
LogP6.51
Rot. Bonds9

About N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-5-phenylpent-1-en-2-yl]benzamide

N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-5-phenylpent-1-en-2-yl]benzamide (PubChem CID 161312200) has the molecular formula C33H27N3O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-5-phenylpent-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-5-phenylpent-1-en-2-yl]benzamide
PubChem CID161312200
Molecular FormulaC33H27N3O2
Molecular Weight497.60 g/mol
Exact Mass497.21
IUPAC NameN-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-5-phenylpent-1-en-2-yl]benzamide
SMILESO=C(CCc1ccccc1)/C(=C\c1cn(-c2ccccc2)nc1-c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C33H27N3O2/c37-31(22-21-25-13-5-1-6-14-25)30(34-33(38)27-17-9-3-10-18-27)23-28-24-36(29-19-11-4-12-20-29)35-32(28)26-15-7-2-8-16-26/h1-20,23-24H,21-22H2,(H,34,38)/b30-23+
InChIKeyVJARNQHYJCXDDP-JJKYIXSRSA-N
XLogP6.51
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 2302848
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N-[1-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
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4-bromo-N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-morpholin-4-ium-4-yl-3-oxobut-1-en-2-yl]benzamide
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N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-5-phenylpent-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-5-phenylpent-1-en-2-yl]benzamide (CID 161312200) is N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-5-phenylpent-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-5-phenylpent-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-5-phenylpent-1-en-2-yl]benzamide is O=C(CCc1ccccc1)/C(=C\c1cn(-c2ccccc2)nc1-c1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-5-phenylpent-1-en-2-yl]benzamide?
The InChIKey is VJARNQHYJCXDDP-JJKYIXSRSA-N. The full InChI is InChI=1S/C33H27N3O2/c37-31(22-21-25-13-5-1-6-14-25)30(34-33(38)27-17-9-3-10-18-27)23-28-24-36(29-19-11-4-12-20-29)35-32(28)26-15-7-2-8-16-26/h1-20,23-24H,21-22H2,(H,34,38)/b30-23+.
What are the key properties of N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-5-phenylpent-1-en-2-yl]benzamide?
N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-5-phenylpent-1-en-2-yl]benzamide has a molecular weight of 497.60 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-5-phenylpent-1-en-2-yl]benzamide is sourced from PubChem (CID 161312200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).