1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide

C18H16N4O2S — CID 2529435

IUPAC1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccs2)cc1
InChIInChI=1S/C18H16N4O2S/c1-24-14-7-5-13(6-8-14)20-18(23)15-12-22(10-3-9-19)21-17(15)16-4-2-11-25-16/h2,4-8,11-12H,3,10H2,1H3,(H,20,23)
InChIKeyPKZDWBIEORIWKR-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.79
Rot. Bonds6

About 1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide

1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide (PubChem CID 2529435) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide
PubChem CID2529435
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccs2)cc1
InChIInChI=1S/C18H16N4O2S/c1-24-14-7-5-13(6-8-14)20-18(23)15-12-22(10-3-9-19)21-17(15)16-4-2-11-25-16/h2,4-8,11-12H,3,10H2,1H3,(H,20,23)
InChIKeyPKZDWBIEORIWKR-UHFFFAOYSA-N
XLogP3.79
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide (CID 2529435) is 1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide is COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccs2)cc1.
What is the InChIKey of 1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide?
The InChIKey is PKZDWBIEORIWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-24-14-7-5-13(6-8-14)20-18(23)15-12-22(10-3-9-19)21-17(15)16-4-2-11-25-16/h2,4-8,11-12H,3,10H2,1H3,(H,20,23).
What are the key properties of 1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide?
1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide has a molecular weight of 352.42 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 2529435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).