N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-hydrazinyl-4-nitrothiophene-2-sulfonamide

C9H12N6O4S2 — CID 80735049

IUPACN-(3,5-dimethyl-1H-pyrazol-4-yl)-5-hydrazinyl-4-nitrothiophene-2-sulfonamide
SMILESCc1n[nH]c(C)c1NS(=O)(=O)c1cc([N+](=O)[O-])c(NN)s1
InChIInChI=1S/C9H12N6O4S2/c1-4-8(5(2)13-12-4)14-21(18,19)7-3-6(15(16)17)9(11-10)20-7/h3,11,14H,10H2,1-2H3,(H,12,13)
InChIKeyCKBNFGJIFIFAGT-UHFFFAOYSA-N
MW332.37 g/mol
LogP1.08
Rot. Bonds5

About N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-hydrazinyl-4-nitrothiophene-2-sulfonamide

N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-hydrazinyl-4-nitrothiophene-2-sulfonamide (PubChem CID 80735049) has the molecular formula C9H12N6O4S2 and a molecular weight of 332.37 g/mol. Its IUPAC name is N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-hydrazinyl-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-5-hydrazinyl-4-nitrothiophene-2-sulfonamide
PubChem CID80735049
Molecular FormulaC9H12N6O4S2
Molecular Weight332.37 g/mol
Exact Mass332.04
IUPAC NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-5-hydrazinyl-4-nitrothiophene-2-sulfonamide
SMILESCc1n[nH]c(C)c1NS(=O)(=O)c1cc([N+](=O)[O-])c(NN)s1
InChIInChI=1S/C9H12N6O4S2/c1-4-8(5(2)13-12-4)14-21(18,19)7-3-6(15(16)17)9(11-10)20-7/h3,11,14H,10H2,1-2H3,(H,12,13)
InChIKeyCKBNFGJIFIFAGT-UHFFFAOYSA-N
XLogP1.08
TPSA156.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-hydrazinyl-4-nitrothiophene-2-sulfonamide?
The IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-hydrazinyl-4-nitrothiophene-2-sulfonamide (CID 80735049) is N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-hydrazinyl-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-hydrazinyl-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-hydrazinyl-4-nitrothiophene-2-sulfonamide is Cc1n[nH]c(C)c1NS(=O)(=O)c1cc([N+](=O)[O-])c(NN)s1.
What is the InChIKey of N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-hydrazinyl-4-nitrothiophene-2-sulfonamide?
The InChIKey is CKBNFGJIFIFAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O4S2/c1-4-8(5(2)13-12-4)14-21(18,19)7-3-6(15(16)17)9(11-10)20-7/h3,11,14H,10H2,1-2H3,(H,12,13).
What are the key properties of N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-hydrazinyl-4-nitrothiophene-2-sulfonamide?
N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-hydrazinyl-4-nitrothiophene-2-sulfonamide has a molecular weight of 332.37 g/mol, XLogP of 1.08, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-hydrazinyl-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80735049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).