3-methylsulfanyl-5-(2-nitrophenyl)-1H-pyrazole

C10H9N3O2S — CID 21271858

IUPAC3-methylsulfanyl-5-(2-nitrophenyl)-1H-pyrazole
SMILESCSc1cc(-c2ccccc2[N+](=O)[O-])[nH]n1
InChIInChI=1S/C10H9N3O2S/c1-16-10-6-8(11-12-10)7-4-2-3-5-9(7)13(14)15/h2-6H,1H3,(H,11,12)
InChIKeyJGOPZWMLYFQKGU-UHFFFAOYSA-N
MW235.27 g/mol
LogP2.71
Rot. Bonds3

About 3-methylsulfanyl-5-(2-nitrophenyl)-1H-pyrazole

3-methylsulfanyl-5-(2-nitrophenyl)-1H-pyrazole (PubChem CID 21271858) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is 3-methylsulfanyl-5-(2-nitrophenyl)-1H-pyrazole.

Molecular Properties

Compound Name3-methylsulfanyl-5-(2-nitrophenyl)-1H-pyrazole
PubChem CID21271858
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Name3-methylsulfanyl-5-(2-nitrophenyl)-1H-pyrazole
SMILESCSc1cc(-c2ccccc2[N+](=O)[O-])[nH]n1
InChIInChI=1S/C10H9N3O2S/c1-16-10-6-8(11-12-10)7-4-2-3-5-9(7)13(14)15/h2-6H,1H3,(H,11,12)
InChIKeyJGOPZWMLYFQKGU-UHFFFAOYSA-N
XLogP2.71
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methylsulfanyl-5-(2-nitrophenyl)-1H-pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol
CID 3702104
3-(4-methoxyphenyl)-5-(2-nitrophenyl)-1H-pyrazole
CID 71743082
5-methylsulfanyl-3-(2-nitrophenyl)-1,2-thiazole
CID 21271831
3-methylsulfanyl-5-(2-nitrophenyl)-1,2,4-thiadiazole
CID 21271843
3-methylsulfanyl-4-(2-nitrophenyl)-1,2,5-oxadiazole
CID 21271859
3,6-bis(2-nitrophenyl)-1,4-dihydro-1,2,4,5-tetrazine
CID 134109320
4-methylsulfanyl-6-(2-nitrophenyl)-1,3,5-triazin-2-amine
CID 78909338
1,3-dimethyl-5-(2-nitrophenyl)benzene
CID 102025373
1,3-difluoro-5-(2-nitrophenyl)benzene
CID 134598355
5-(4-methyl-2-nitrophenyl)-1H-pyrazol-3-amine
CID 174229984
5-methyl-4-(2-nitrophenyl)-1,2-oxazole
CID 21271820
2-methyl-1-[3-(2-nitrophenyl)-1H-pyrazol-5-yl]butan-1-one;propane
CID 145204549

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-5-(2-nitrophenyl)-1H-pyrazole?
The IUPAC name of 3-methylsulfanyl-5-(2-nitrophenyl)-1H-pyrazole (CID 21271858) is 3-methylsulfanyl-5-(2-nitrophenyl)-1H-pyrazole.
What is the SMILES notation for 3-methylsulfanyl-5-(2-nitrophenyl)-1H-pyrazole?
The canonical SMILES for 3-methylsulfanyl-5-(2-nitrophenyl)-1H-pyrazole is CSc1cc(-c2ccccc2[N+](=O)[O-])[nH]n1.
What is the InChIKey of 3-methylsulfanyl-5-(2-nitrophenyl)-1H-pyrazole?
The InChIKey is JGOPZWMLYFQKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c1-16-10-6-8(11-12-10)7-4-2-3-5-9(7)13(14)15/h2-6H,1H3,(H,11,12).
What are the key properties of 3-methylsulfanyl-5-(2-nitrophenyl)-1H-pyrazole?
3-methylsulfanyl-5-(2-nitrophenyl)-1H-pyrazole has a molecular weight of 235.27 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-5-(2-nitrophenyl)-1H-pyrazole is sourced from PubChem (CID 21271858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).