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

C17H15N5O2S — CID 6483997

IUPAC1-(2-cyanoethyl)-3-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2nccs2)cc1
InChIInChI=1S/C17H15N5O2S/c1-24-13-5-3-12(4-6-13)15-14(11-22(21-15)9-2-7-18)16(23)20-17-19-8-10-25-17/h3-6,8,10-11H,2,9H2,1H3,(H,19,20,23)
InChIKeyVIHXUWMDZIPVJU-UHFFFAOYSA-N
MW353.41 g/mol
LogP3.18
Rot. Bonds6

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

1-(2-cyanoethyl)-3-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (PubChem CID 6483997) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
PubChem CID6483997
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC Name1-(2-cyanoethyl)-3-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2nccs2)cc1
InChIInChI=1S/C17H15N5O2S/c1-24-13-5-3-12(4-6-13)15-14(11-22(21-15)9-2-7-18)16(23)20-17-19-8-10-25-17/h3-6,8,10-11H,2,9H2,1H3,(H,19,20,23)
InChIKeyVIHXUWMDZIPVJU-UHFFFAOYSA-N
XLogP3.18
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-3-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 17426569
ethyl 4-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]benzoate
CID 2529442
1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(3-methoxyphenyl)pyrazole-4-carboxamide
CID 2489959
(E)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid
CID 2512413
1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-N-(2-methoxyphenyl)pyrazole-4-carboxamide
CID 6483955
N-(4-acetylphenyl)-1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 6483972
(4-phenylphenyl) 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2529492
N-(2-bromophenyl)-1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxamide
CID 2473217
1-benzyl-3-(4-methoxyphenyl)-N-(5-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 32995513
2-(4-methoxyphenyl)-4-methyl-N-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 9043782
3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
CID 6488245
1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 2534939

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyanoethyl)-3-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (CID 6483997) is 1-(2-cyanoethyl)-3-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyanoethyl)-3-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyanoethyl)-3-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2nccs2)cc1.
What is the InChIKey of 1-(2-cyanoethyl)-3-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The InChIKey is VIHXUWMDZIPVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S/c1-24-13-5-3-12(4-6-13)15-14(11-22(21-15)9-2-7-18)16(23)20-17-19-8-10-25-17/h3-6,8,10-11H,2,9H2,1H3,(H,19,20,23).
What are the key properties of 1-(2-cyanoethyl)-3-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
1-(2-cyanoethyl)-3-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide has a molecular weight of 353.41 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 6483997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).