(2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]acetonitrile

C20H17N7S — CID 69311429

IUPAC(2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]acetonitrile
SMILESN#C/C(=C1/NC(c2ccccc2)=CS1)c1ccnc(NCCn2cccn2)n1
InChIInChI=1S/C20H17N7S/c21-13-16(19-25-18(14-28-19)15-5-2-1-3-6-15)17-7-9-22-20(26-17)23-10-12-27-11-4-8-24-27/h1-9,11,14,25H,10,12H2,(H,22,23,26)/b19-16+
InChIKeyZCUHRNSYYFVYCA-KNTRCKAVSA-N
MW387.47 g/mol
LogP3.31
Rot. Bonds6

About (2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]acetonitrile

(2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]acetonitrile (PubChem CID 69311429) has the molecular formula C20H17N7S and a molecular weight of 387.47 g/mol. Its IUPAC name is (2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]acetonitrile
PubChem CID69311429
Molecular FormulaC20H17N7S
Molecular Weight387.47 g/mol
Exact Mass387.13
IUPAC Name(2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]acetonitrile
SMILESN#C/C(=C1/NC(c2ccccc2)=CS1)c1ccnc(NCCn2cccn2)n1
InChIInChI=1S/C20H17N7S/c21-13-16(19-25-18(14-28-19)15-5-2-1-3-6-15)17-7-9-22-20(26-17)23-10-12-27-11-4-8-24-27/h1-9,11,14,25H,10,12H2,(H,22,23,26)/b19-16+
InChIKeyZCUHRNSYYFVYCA-KNTRCKAVSA-N
XLogP3.31
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]acetonitrile?
The IUPAC name of (2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]acetonitrile (CID 69311429) is (2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for (2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]acetonitrile?
The canonical SMILES for (2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]acetonitrile is N#C/C(=C1/NC(c2ccccc2)=CS1)c1ccnc(NCCn2cccn2)n1.
What is the InChIKey of (2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]acetonitrile?
The InChIKey is ZCUHRNSYYFVYCA-KNTRCKAVSA-N. The full InChI is InChI=1S/C20H17N7S/c21-13-16(19-25-18(14-28-19)15-5-2-1-3-6-15)17-7-9-22-20(26-17)23-10-12-27-11-4-8-24-27/h1-9,11,14,25H,10,12H2,(H,22,23,26)/b19-16+.
What are the key properties of (2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]acetonitrile?
(2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]acetonitrile has a molecular weight of 387.47 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 69311429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).