2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylphenol

C13H15N3O3S — CID 66027186

IUPAC2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylphenol
SMILESCc1nn(C(C)C)c(Sc2ccccc2O)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3S/c1-8(2)15-13(12(16(18)19)9(3)14-15)20-11-7-5-4-6-10(11)17/h4-8,17H,1-3H3
InChIKeyZCVKXFSUXWHYCL-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.54
Rot. Bonds4

About 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylphenol

2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylphenol (PubChem CID 66027186) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylphenol.

Molecular Properties

Compound Name2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylphenol
PubChem CID66027186
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylphenol
SMILESCc1nn(C(C)C)c(Sc2ccccc2O)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3S/c1-8(2)15-13(12(16(18)19)9(3)14-15)20-11-7-5-4-6-10(11)17/h4-8,17H,1-3H3
InChIKeyZCVKXFSUXWHYCL-UHFFFAOYSA-N
XLogP3.54
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2-methyl-2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoic acid
CID 81229837
2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylethanesulfonamide
CID 66029124
2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbenzoic acid
CID 66013358
2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-1-phenylethanol
CID 66024160
methyl 3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylbutanoate
CID 66115985
methyl 2-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoate
CID 66113787
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 130500598
3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyphenol
CID 66027378
2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyaniline
CID 66028535
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528443
2-(4-methyl-2-nitrophenyl)sulfanylphenol
CID 62027442
3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-ol
CID 103704751

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylphenol?
The IUPAC name of 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylphenol (CID 66027186) is 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylphenol.
What is the SMILES notation for 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylphenol?
The canonical SMILES for 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylphenol is Cc1nn(C(C)C)c(Sc2ccccc2O)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylphenol?
The InChIKey is ZCVKXFSUXWHYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-8(2)15-13(12(16(18)19)9(3)14-15)20-11-7-5-4-6-10(11)17/h4-8,17H,1-3H3.
What are the key properties of 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylphenol?
2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylphenol has a molecular weight of 293.35 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylphenol is sourced from PubChem (CID 66027186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).