(E)-3-(1,3-dimethylpyrazol-4-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

C17H14N4S — CID 19589788

IUPAC(E)-3-(1,3-dimethylpyrazol-4-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1nn(C)cc1/C=C(\C#N)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C17H14N4S/c1-12-15(10-21(2)20-12)8-14(9-18)17-19-16(11-22-17)13-6-4-3-5-7-13/h3-8,10-11H,1-2H3/b14-8+
InChIKeyWLQDTRLDCJJIAQ-RIYZIHGNSA-N
MW306.39 g/mol
LogP3.92
Rot. Bonds3

About (E)-3-(1,3-dimethylpyrazol-4-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-(1,3-dimethylpyrazol-4-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 19589788) has the molecular formula C17H14N4S and a molecular weight of 306.39 g/mol. Its IUPAC name is (E)-3-(1,3-dimethylpyrazol-4-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1,3-dimethylpyrazol-4-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID19589788
Molecular FormulaC17H14N4S
Molecular Weight306.39 g/mol
Exact Mass306.09
IUPAC Name(E)-3-(1,3-dimethylpyrazol-4-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1nn(C)cc1/C=C(\C#N)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C17H14N4S/c1-12-15(10-21(2)20-12)8-14(9-18)17-19-16(11-22-17)13-6-4-3-5-7-13/h3-8,10-11H,1-2H3/b14-8+
InChIKeyWLQDTRLDCJJIAQ-RIYZIHGNSA-N
XLogP3.92
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.92
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-(2-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121264
3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3824630
3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2837945
2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile
CID 4704660
(E)-3-(3,4-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 52643567
(Z)-3-(4-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20833627
(Z)-2-(4-phenyl-1,3-thiazol-2-yl)-3-pyridin-4-ylprop-2-enenitrile
CID 75409758
3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 4288930
3-(5-methylfuran-2-yl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2841121
(E)-3-(2-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6091876
(Z)-3-(4-methoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7308518
(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)prop-2-enenitrile
CID 6197071

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-dimethylpyrazol-4-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(1,3-dimethylpyrazol-4-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 19589788) is (E)-3-(1,3-dimethylpyrazol-4-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1,3-dimethylpyrazol-4-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(1,3-dimethylpyrazol-4-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is Cc1nn(C)cc1/C=C(\C#N)c1nc(-c2ccccc2)cs1.
What is the InChIKey of (E)-3-(1,3-dimethylpyrazol-4-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is WLQDTRLDCJJIAQ-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H14N4S/c1-12-15(10-21(2)20-12)8-14(9-18)17-19-16(11-22-17)13-6-4-3-5-7-13/h3-8,10-11H,1-2H3/b14-8+.
What are the key properties of (E)-3-(1,3-dimethylpyrazol-4-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-(1,3-dimethylpyrazol-4-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 306.39 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-dimethylpyrazol-4-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 19589788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).