3-(1,3-benzodioxol-5-yl)-N-methylsulfanyl-3,4-dihydropyrazole-2-carboxamide

C12H13N3O3S — CID 166734072

IUPAC3-(1,3-benzodioxol-5-yl)-N-methylsulfanyl-3,4-dihydropyrazole-2-carboxamide
SMILESCSNC(=O)N1N=CCC1c1ccc2c(c1)OCO2
InChIInChI=1S/C12H13N3O3S/c1-19-14-12(16)15-9(4-5-13-15)8-2-3-10-11(6-8)18-7-17-10/h2-3,5-6,9H,4,7H2,1H3,(H,14,16)
InChIKeyZBAZLYSVLNHEBC-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.14
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yl)-N-methylsulfanyl-3,4-dihydropyrazole-2-carboxamide

3-(1,3-benzodioxol-5-yl)-N-methylsulfanyl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 166734072) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-methylsulfanyl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-methylsulfanyl-3,4-dihydropyrazole-2-carboxamide
PubChem CID166734072
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-methylsulfanyl-3,4-dihydropyrazole-2-carboxamide
SMILESCSNC(=O)N1N=CCC1c1ccc2c(c1)OCO2
InChIInChI=1S/C12H13N3O3S/c1-19-14-12(16)15-9(4-5-13-15)8-2-3-10-11(6-8)18-7-17-10/h2-3,5-6,9H,4,7H2,1H3,(H,14,16)
InChIKeyZBAZLYSVLNHEBC-UHFFFAOYSA-N
XLogP2.14
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-methylsulfanyl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-methylsulfanyl-3,4-dihydropyrazole-2-carboxamide (CID 166734072) is 3-(1,3-benzodioxol-5-yl)-N-methylsulfanyl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-methylsulfanyl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-methylsulfanyl-3,4-dihydropyrazole-2-carboxamide is CSNC(=O)N1N=CCC1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-methylsulfanyl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is ZBAZLYSVLNHEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-19-14-12(16)15-9(4-5-13-15)8-2-3-10-11(6-8)18-7-17-10/h2-3,5-6,9H,4,7H2,1H3,(H,14,16).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-methylsulfanyl-3,4-dihydropyrazole-2-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-methylsulfanyl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 279.32 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-methylsulfanyl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 166734072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).