(Z)-3-(1-benzylpyrazol-4-yl)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enenitrile

C21H15N5S — CID 47498353

IUPAC(Z)-3-(1-benzylpyrazol-4-yl)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1cnn(Cc2ccccc2)c1)c1nc(-c2ccncc2)cs1
InChIInChI=1S/C21H15N5S/c22-11-19(21-25-20(15-27-21)18-6-8-23-9-7-18)10-17-12-24-26(14-17)13-16-4-2-1-3-5-16/h1-10,12,14-15H,13H2/b19-10-
InChIKeyAKEYLHVQKMDDQH-GRSHGNNSSA-N
MW369.45 g/mol
LogP4.51
Rot. Bonds5

About (Z)-3-(1-benzylpyrazol-4-yl)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enenitrile

(Z)-3-(1-benzylpyrazol-4-yl)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 47498353) has the molecular formula C21H15N5S and a molecular weight of 369.45 g/mol. Its IUPAC name is (Z)-3-(1-benzylpyrazol-4-yl)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(1-benzylpyrazol-4-yl)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID47498353
Molecular FormulaC21H15N5S
Molecular Weight369.45 g/mol
Exact Mass369.10
IUPAC Name(Z)-3-(1-benzylpyrazol-4-yl)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1cnn(Cc2ccccc2)c1)c1nc(-c2ccncc2)cs1
InChIInChI=1S/C21H15N5S/c22-11-19(21-25-20(15-27-21)18-6-8-23-9-7-18)10-17-12-24-26(14-17)13-16-4-2-1-3-5-16/h1-10,12,14-15H,13H2/b19-10-
InChIKeyAKEYLHVQKMDDQH-GRSHGNNSSA-N
XLogP4.51
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-phenyl-1,3-thiazol-2-yl)-3-pyridin-4-ylprop-2-enenitrile
CID 75409758
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
CID 27394978
3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2837945
4-[(Z)-2-cyano-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethenyl]benzonitrile
CID 52747155
(Z)-3-(4-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20833627
3-(4-phenylmethoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2848969
3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3824630
3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 4288930
(E)-3-(3,4-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 52643567
N-[4-[(Z)-2-cyano-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethenyl]phenyl]acetamide
CID 52747125
(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 135788040
(Z)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 52747167

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-benzylpyrazol-4-yl)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(1-benzylpyrazol-4-yl)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 47498353) is (Z)-3-(1-benzylpyrazol-4-yl)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(1-benzylpyrazol-4-yl)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(1-benzylpyrazol-4-yl)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enenitrile is N#C/C(=C/c1cnn(Cc2ccccc2)c1)c1nc(-c2ccncc2)cs1.
What is the InChIKey of (Z)-3-(1-benzylpyrazol-4-yl)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is AKEYLHVQKMDDQH-GRSHGNNSSA-N. The full InChI is InChI=1S/C21H15N5S/c22-11-19(21-25-20(15-27-21)18-6-8-23-9-7-18)10-17-12-24-26(14-17)13-16-4-2-1-3-5-16/h1-10,12,14-15H,13H2/b19-10-.
What are the key properties of (Z)-3-(1-benzylpyrazol-4-yl)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
(Z)-3-(1-benzylpyrazol-4-yl)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 369.45 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-benzylpyrazol-4-yl)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 47498353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).