(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one

C21H15N3OS — CID 5337368

IUPAC(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)c1cccs1
InChIInChI=1S/C21H15N3OS/c25-19(20-9-5-13-26-20)11-10-17-15-24(18-7-2-1-3-8-18)23-21(17)16-6-4-12-22-14-16/h1-15H/b11-10+
InChIKeyPVWSHADKVZDHRF-ZHACJKMWSA-N
MW357.44 g/mol
LogP4.89
Rot. Bonds5

About (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one

(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 5337368) has the molecular formula C21H15N3OS and a molecular weight of 357.44 g/mol. Its IUPAC name is (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one
PubChem CID5337368
Molecular FormulaC21H15N3OS
Molecular Weight357.44 g/mol
Exact Mass357.09
IUPAC Name(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)c1cccs1
InChIInChI=1S/C21H15N3OS/c25-19(20-9-5-13-26-20)11-10-17-15-24(18-7-2-1-3-8-18)23-21(17)16-6-4-12-22-14-16/h1-15H/b11-10+
InChIKeyPVWSHADKVZDHRF-ZHACJKMWSA-N
XLogP4.89
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 54.89
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

1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 2876111
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854158
(E)-1-(3-hydroxyphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 9448234
(E)-N-tert-butyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 78777734
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-pyridin-3-ylprop-2-enamide
CID 26592504
(E)-N'-methyl-N'-phenyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enehydrazide
CID 9479636
(E)-N-(benzimidazol-1-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 34326933
(E)-N-(2,4-difluorophenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 9165077
(E)-N-(1-methyl-2-oxopyrrolidin-3-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 166379826
(E)-N-butyl-N-ethyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 35744788
2-fluoro-N'-[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]benzohydrazide
CID 26799380
N-cyclohexyl-N-methyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 4784426

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one (CID 5337368) is (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)c1cccs1.
What is the InChIKey of (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is PVWSHADKVZDHRF-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H15N3OS/c25-19(20-9-5-13-26-20)11-10-17-15-24(18-7-2-1-3-8-18)23-21(17)16-6-4-12-22-14-16/h1-15H/b11-10+.
What are the key properties of (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 357.44 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 5337368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).