1-(2-cyanoethyl)-3-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide

C16H13N5OS — CID 2966937

IUPAC1-(2-cyanoethyl)-3-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESN#CCCn1cc(C(=O)Nc2nccs2)c(-c2ccccc2)n1
InChIInChI=1S/C16H13N5OS/c17-7-4-9-21-11-13(15(22)19-16-18-8-10-23-16)14(20-21)12-5-2-1-3-6-12/h1-3,5-6,8,10-11H,4,9H2,(H,18,19,22)
InChIKeySFTNAVWLCWRREF-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.17
Rot. Bonds5

About 1-(2-cyanoethyl)-3-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide

1-(2-cyanoethyl)-3-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (PubChem CID 2966937) has the molecular formula C16H13N5OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
PubChem CID2966937
Molecular FormulaC16H13N5OS
Molecular Weight323.38 g/mol
Exact Mass323.08
IUPAC Name1-(2-cyanoethyl)-3-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESN#CCCn1cc(C(=O)Nc2nccs2)c(-c2ccccc2)n1
InChIInChI=1S/C16H13N5OS/c17-7-4-9-21-11-13(15(22)19-16-18-8-10-23-16)14(20-21)12-5-2-1-3-6-12/h1-3,5-6,8,10-11H,4,9H2,(H,18,19,22)
InChIKeySFTNAVWLCWRREF-UHFFFAOYSA-N
XLogP3.17
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyanoethyl)-3-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (CID 2966937) is 1-(2-cyanoethyl)-3-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyanoethyl)-3-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyanoethyl)-3-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is N#CCCn1cc(C(=O)Nc2nccs2)c(-c2ccccc2)n1.
What is the InChIKey of 1-(2-cyanoethyl)-3-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The InChIKey is SFTNAVWLCWRREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS/c17-7-4-9-21-11-13(15(22)19-16-18-8-10-23-16)14(20-21)12-5-2-1-3-6-12/h1-3,5-6,8,10-11H,4,9H2,(H,18,19,22).
What are the key properties of 1-(2-cyanoethyl)-3-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
1-(2-cyanoethyl)-3-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide has a molecular weight of 323.38 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 2966937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).