N-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazole-4-carboxamide

C18H17N3O2S — CID 2822578

IUPACN-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cn(-c3ccccc3)nc2SC)cc1
InChIInChI=1S/C18H17N3O2S/c1-23-15-10-8-13(9-11-15)19-17(22)16-12-21(20-18(16)24-2)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,19,22)
InChIKeyDOWAIIHZTWPTOC-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.86
Rot. Bonds5

About N-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazole-4-carboxamide

N-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazole-4-carboxamide (PubChem CID 2822578) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazole-4-carboxamide
PubChem CID2822578
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC NameN-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cn(-c3ccccc3)nc2SC)cc1
InChIInChI=1S/C18H17N3O2S/c1-23-15-10-8-13(9-11-15)19-17(22)16-12-21(20-18(16)24-2)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,19,22)
InChIKeyDOWAIIHZTWPTOC-UHFFFAOYSA-N
XLogP3.86
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazole-4-carboxamide (CID 2822578) is N-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazole-4-carboxamide is COc1ccc(NC(=O)c2cn(-c3ccccc3)nc2SC)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is DOWAIIHZTWPTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-23-15-10-8-13(9-11-15)19-17(22)16-12-21(20-18(16)24-2)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,19,22).
What are the key properties of N-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazole-4-carboxamide?
N-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 339.42 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 2822578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).