3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1H-pyrazole

C11H11N3O2S — CID 723032

IUPAC3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1H-pyrazole
SMILESCc1n[nH]c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11N3O2S/c1-7-11(8(2)13-12-7)17-10-5-3-9(4-6-10)14(15)16/h3-6H,1-2H3,(H,12,13)
InChIKeyKLJQUYGMHVZGNP-UHFFFAOYSA-N
MW249.30 g/mol
LogP3.09
Rot. Bonds3

About 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1H-pyrazole

3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1H-pyrazole (PubChem CID 723032) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1H-pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1H-pyrazole
PubChem CID723032
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1H-pyrazole
SMILESCc1n[nH]c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11N3O2S/c1-7-11(8(2)13-12-7)17-10-5-3-9(4-6-10)14(15)16/h3-6H,1-2H3,(H,12,13)
InChIKeyKLJQUYGMHVZGNP-UHFFFAOYSA-N
XLogP3.09
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 53.09
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1H-pyrazole?
The IUPAC name of 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1H-pyrazole (CID 723032) is 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1H-pyrazole.
What is the SMILES notation for 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1H-pyrazole?
The canonical SMILES for 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1H-pyrazole is Cc1n[nH]c(C)c1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1H-pyrazole?
The InChIKey is KLJQUYGMHVZGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-7-11(8(2)13-12-7)17-10-5-3-9(4-6-10)14(15)16/h3-6H,1-2H3,(H,12,13).
What are the key properties of 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1H-pyrazole?
3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1H-pyrazole has a molecular weight of 249.30 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1H-pyrazole is sourced from PubChem (CID 723032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).