3,5-dimethyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazole

C17H15N3O2S — CID 746388

IUPAC3,5-dimethyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazole
SMILESCc1nn(-c2ccccc2)c(C)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O2S/c1-12-17(23-16-11-7-6-10-15(16)20(21)22)13(2)19(18-12)14-8-4-3-5-9-14/h3-11H,1-2H3
InChIKeyHLLNZYSBIVVXQI-UHFFFAOYSA-N
MW325.39 g/mol
LogP4.55
Rot. Bonds4

About 3,5-dimethyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazole

3,5-dimethyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazole (PubChem CID 746388) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3,5-dimethyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazole.

Molecular Properties

Compound Name3,5-dimethyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazole
PubChem CID746388
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name3,5-dimethyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazole
SMILESCc1nn(-c2ccccc2)c(C)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O2S/c1-12-17(23-16-11-7-6-10-15(16)20(21)22)13(2)19(18-12)14-8-4-3-5-9-14/h3-11H,1-2H3
InChIKeyHLLNZYSBIVVXQI-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'}

Analyze 3,5-dimethyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazole 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

[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chloro-6-fluorobenzoate
CID 3359829
[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-(diethylsulfamoyl)benzoate
CID 4188596
[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 2153715
[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone
CID 2136464
[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate
CID 4282578
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanyl-4,6-dimethylpyrimidine
CID 665216
3,5-bis[(2-nitrophenyl)sulfanyl]-4-phenyl-1,2,4-triazole
CID 5048863
5-[(2-nitrophenyl)disulfanyl]-1-phenyltetrazole
CID 14454124
[1,3-dimethyl-5-(2-nitrophenyl)sulfanylpyrazol-4-yl]methanamine
CID 63809067
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-methyl-3-nitrobenzamide
CID 51275512
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methyl-3-nitrobenzoate
CID 3420914
4-[(Z)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-3-methyl-5-nitro-1,2-oxazole
CID 26748369

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazole?
The IUPAC name of 3,5-dimethyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazole (CID 746388) is 3,5-dimethyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazole.
What is the SMILES notation for 3,5-dimethyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazole?
The canonical SMILES for 3,5-dimethyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazole is Cc1nn(-c2ccccc2)c(C)c1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3,5-dimethyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazole?
The InChIKey is HLLNZYSBIVVXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-12-17(23-16-11-7-6-10-15(16)20(21)22)13(2)19(18-12)14-8-4-3-5-9-14/h3-11H,1-2H3.
What are the key properties of 3,5-dimethyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazole?
3,5-dimethyl-4-(2-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-(2-nitrophenyl)sulfanyl-1-phenylpyrazole is sourced from PubChem (CID 746388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).