3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole

C17H15N3O2S — CID 701726

IUPAC3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole
SMILESCc1nn(-c2ccccc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15N3O2S/c1-12-17(23-16-10-8-15(9-11-16)20(21)22)13(2)19(18-12)14-6-4-3-5-7-14/h3-11H,1-2H3
InChIKeyHDOYEIKRJRBQRD-UHFFFAOYSA-N
MW325.39 g/mol
LogP4.55
Rot. Bonds4

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

3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole (PubChem CID 701726) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole.

Molecular Properties

Compound Name3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole
PubChem CID701726
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole
SMILESCc1nn(-c2ccccc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15N3O2S/c1-12-17(23-16-10-8-15(9-11-16)20(21)22)13(2)19(18-12)14-6-4-3-5-7-14/h3-11H,1-2H3
InChIKeyHDOYEIKRJRBQRD-UHFFFAOYSA-N
XLogP4.55
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-1-phenylpyrazole?
The IUPAC name of 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole (CID 701726) is 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole.
What is the SMILES notation for 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole?
The canonical SMILES for 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole is Cc1nn(-c2ccccc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole?
The InChIKey is HDOYEIKRJRBQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-12-17(23-16-10-8-15(9-11-16)20(21)22)13(2)19(18-12)14-6-4-3-5-7-14/h3-11H,1-2H3.
What are the key properties of 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole?
3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole has a molecular weight of 325.39 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole is sourced from PubChem (CID 701726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).