3-methyl-5-sulfanylidene-1,2-dihydropyrazole-4-carboxamide

C5H7N3OS — CID 118628163

IUPAC3-methyl-5-sulfanylidene-1,2-dihydropyrazole-4-carboxamide
SMILESCc1[nH][nH]c(=S)c1C(N)=O
InChIInChI=1S/C5H7N3OS/c1-2-3(4(6)9)5(10)8-7-2/h1H3,(H2,6,9)(H2,7,8,10)
InChIKeyCNPQWLXCUDZITJ-UHFFFAOYSA-N
MW157.20 g/mol
LogP0.48
Rot. Bonds1

About 3-methyl-5-sulfanylidene-1,2-dihydropyrazole-4-carboxamide

3-methyl-5-sulfanylidene-1,2-dihydropyrazole-4-carboxamide (PubChem CID 118628163) has the molecular formula C5H7N3OS and a molecular weight of 157.20 g/mol. Its IUPAC name is 3-methyl-5-sulfanylidene-1,2-dihydropyrazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-5-sulfanylidene-1,2-dihydropyrazole-4-carboxamide
PubChem CID118628163
Molecular FormulaC5H7N3OS
Molecular Weight157.20 g/mol
Exact Mass157.03
IUPAC Name3-methyl-5-sulfanylidene-1,2-dihydropyrazole-4-carboxamide
SMILESCc1[nH][nH]c(=S)c1C(N)=O
InChIInChI=1S/C5H7N3OS/c1-2-3(4(6)9)5(10)8-7-2/h1H3,(H2,6,9)(H2,7,8,10)
InChIKeyCNPQWLXCUDZITJ-UHFFFAOYSA-N
XLogP0.48
TPSA74.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.20
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-sulfanylidene-1,2-dihydropyrazole-4-carboxamide?
The IUPAC name of 3-methyl-5-sulfanylidene-1,2-dihydropyrazole-4-carboxamide (CID 118628163) is 3-methyl-5-sulfanylidene-1,2-dihydropyrazole-4-carboxamide.
What is the SMILES notation for 3-methyl-5-sulfanylidene-1,2-dihydropyrazole-4-carboxamide?
The canonical SMILES for 3-methyl-5-sulfanylidene-1,2-dihydropyrazole-4-carboxamide is Cc1[nH][nH]c(=S)c1C(N)=O.
What is the InChIKey of 3-methyl-5-sulfanylidene-1,2-dihydropyrazole-4-carboxamide?
The InChIKey is CNPQWLXCUDZITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3OS/c1-2-3(4(6)9)5(10)8-7-2/h1H3,(H2,6,9)(H2,7,8,10).
What are the key properties of 3-methyl-5-sulfanylidene-1,2-dihydropyrazole-4-carboxamide?
3-methyl-5-sulfanylidene-1,2-dihydropyrazole-4-carboxamide has a molecular weight of 157.20 g/mol, XLogP of 0.48, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-sulfanylidene-1,2-dihydropyrazole-4-carboxamide is sourced from PubChem (CID 118628163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).