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

C18H13N5O2S — CID 2969201

IUPAC3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESN#CCCn1cc(C(=O)Nc2nccs2)c(-c2cc3ccccc3o2)n1
InChIInChI=1S/C18H13N5O2S/c19-6-3-8-23-11-13(17(24)21-18-20-7-9-26-18)16(22-23)15-10-12-4-1-2-5-14(12)25-15/h1-2,4-5,7,9-11H,3,8H2,(H,20,21,24)
InChIKeyNWDFSVAHOPDKOC-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.92
Rot. Bonds5

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

3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (PubChem CID 2969201) has the molecular formula C18H13N5O2S and a molecular weight of 363.40 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
PubChem CID2969201
Molecular FormulaC18H13N5O2S
Molecular Weight363.40 g/mol
Exact Mass363.08
IUPAC Name3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESN#CCCn1cc(C(=O)Nc2nccs2)c(-c2cc3ccccc3o2)n1
InChIInChI=1S/C18H13N5O2S/c19-6-3-8-23-11-13(17(24)21-18-20-7-9-26-18)16(22-23)15-10-12-4-1-2-5-14(12)25-15/h1-2,4-5,7,9-11H,3,8H2,(H,20,21,24)
InChIKeyNWDFSVAHOPDKOC-UHFFFAOYSA-N
XLogP3.92
TPSA96.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (CID 2969201) is 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is N#CCCn1cc(C(=O)Nc2nccs2)c(-c2cc3ccccc3o2)n1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The InChIKey is NWDFSVAHOPDKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2S/c19-6-3-8-23-11-13(17(24)21-18-20-7-9-26-18)16(22-23)15-10-12-4-1-2-5-14(12)25-15/h1-2,4-5,7,9-11H,3,8H2,(H,20,21,24).
What are the key properties of 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide has a molecular weight of 363.40 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 2969201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).