(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile

C22H16N4S — CID 47006186

IUPAC(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile
SMILESN#C/C(=C/c1cn(Cc2ccccc2)nc1-c1cccs1)c1ccccn1
InChIInChI=1S/C22H16N4S/c23-14-18(20-9-4-5-11-24-20)13-19-16-26(15-17-7-2-1-3-8-17)25-22(19)21-10-6-12-27-21/h1-13,16H,15H2/b18-13-
InChIKeyOMOKKZQXYWISEY-AQTBWJFISA-N
MW368.47 g/mol
LogP5.12
Rot. Bonds5

About (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile

(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile (PubChem CID 47006186) has the molecular formula C22H16N4S and a molecular weight of 368.47 g/mol. Its IUPAC name is (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile
PubChem CID47006186
Molecular FormulaC22H16N4S
Molecular Weight368.47 g/mol
Exact Mass368.11
IUPAC Name(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile
SMILESN#C/C(=C/c1cn(Cc2ccccc2)nc1-c1cccs1)c1ccccn1
InChIInChI=1S/C22H16N4S/c23-14-18(20-9-4-5-11-24-20)13-19-16-26(15-17-7-2-1-3-8-17)25-22(19)21-10-6-12-27-21/h1-13,16H,15H2/b18-13-
InChIKeyOMOKKZQXYWISEY-AQTBWJFISA-N
XLogP5.12
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(1-benzyl-3-phenylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile
CID 92519587
(Z)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile
CID 92519631
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-cyano-N-cyclopentylprop-2-enamide
CID 51531787
N'-(1-benzyl-3-thiophen-2-ylpyrazole-4-carbonyl)pyridine-2-carbohydrazide
CID 9033256
N-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]acetamide
CID 9074309
N-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 9211955
N'-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]oxamide
CID 9120952
2-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]isoindole-1,3-dione
CID 9072543
(Z)-1-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-(4-methylpiperazin-1-yl)methanimine
CID 9058693
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854297
(E)-3-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 9342400
N-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-4-methylbenzamide
CID 9175314

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile?
The IUPAC name of (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile (CID 47006186) is (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile is N#C/C(=C/c1cn(Cc2ccccc2)nc1-c1cccs1)c1ccccn1.
What is the InChIKey of (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile?
The InChIKey is OMOKKZQXYWISEY-AQTBWJFISA-N. The full InChI is InChI=1S/C22H16N4S/c23-14-18(20-9-4-5-11-24-20)13-19-16-26(15-17-7-2-1-3-8-17)25-22(19)21-10-6-12-27-21/h1-13,16H,15H2/b18-13-.
What are the key properties of (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile?
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile has a molecular weight of 368.47 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile is sourced from PubChem (CID 47006186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).