N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-methylpyrazole-3-carboxamide

C18H16N4O2S — CID 994824

IUPACN-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCOc1ccc(-c2c(C)sc(NC(=O)c3ccnn3C)c2C#N)cc1
InChIInChI=1S/C18H16N4O2S/c1-11-16(12-4-6-13(24-3)7-5-12)14(10-19)18(25-11)21-17(23)15-8-9-20-22(15)2/h4-9H,1-3H3,(H,21,23)
InChIKeyQPSQPHLXEVIHPZ-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.59
Rot. Bonds4

About N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-methylpyrazole-3-carboxamide

N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 994824) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-methylpyrazole-3-carboxamide
PubChem CID994824
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC NameN-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCOc1ccc(-c2c(C)sc(NC(=O)c3ccnn3C)c2C#N)cc1
InChIInChI=1S/C18H16N4O2S/c1-11-16(12-4-6-13(24-3)7-5-12)14(10-19)18(25-11)21-17(23)15-8-9-20-22(15)2/h4-9H,1-3H3,(H,21,23)
InChIKeyQPSQPHLXEVIHPZ-UHFFFAOYSA-N
XLogP3.59
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-methylpyrazole-3-carboxamide (CID 994824) is N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-methylpyrazole-3-carboxamide is COc1ccc(-c2c(C)sc(NC(=O)c3ccnn3C)c2C#N)cc1.
What is the InChIKey of N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is QPSQPHLXEVIHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-11-16(12-4-6-13(24-3)7-5-12)14(10-19)18(25-11)21-17(23)15-8-9-20-22(15)2/h4-9H,1-3H3,(H,21,23).
What are the key properties of N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-methylpyrazole-3-carboxamide?
N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 352.42 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 994824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).