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

C11H19N3O3S — CID 66137662

IUPAC3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylbutan-1-ol
SMILESCC(CCO)Sc1c([N+](=O)[O-])c(C(C)C)nn1C
InChIInChI=1S/C11H19N3O3S/c1-7(2)9-10(14(16)17)11(13(4)12-9)18-8(3)5-6-15/h7-8,15H,5-6H2,1-4H3
InChIKeyGWMXWQQNRLGVCL-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.31
Rot. Bonds6

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

3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylbutan-1-ol (PubChem CID 66137662) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is 3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylbutan-1-ol
PubChem CID66137662
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylbutan-1-ol
SMILESCC(CCO)Sc1c([N+](=O)[O-])c(C(C)C)nn1C
InChIInChI=1S/C11H19N3O3S/c1-7(2)9-10(14(16)17)11(13(4)12-9)18-8(3)5-6-15/h7-8,15H,5-6H2,1-4H3
InChIKeyGWMXWQQNRLGVCL-UHFFFAOYSA-N
XLogP2.31
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.31
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-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylacetic acid
CID 66017778
3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutan-1-ol
CID 66136094
3-(3-methyl-5-nitroimidazol-4-yl)sulfanylbutan-1-ol
CID 66138103
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate
CID 7174458
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide
CID 45097304
2-[methyl-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanol
CID 66019201
3-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]sulfanylbutan-1-ol
CID 66137328
3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)butan-2-amine
CID 66012343
2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-3-one
CID 66012930
(3S)-3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-one
CID 95974548
5-(4-hydroxybutan-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carbaldehyde
CID 66137546
3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-2-methylsulfanylbutan-1-ol
CID 106158864

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylbutan-1-ol?
The IUPAC name of 3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylbutan-1-ol (CID 66137662) is 3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylbutan-1-ol.
What is the SMILES notation for 3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylbutan-1-ol?
The canonical SMILES for 3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylbutan-1-ol is CC(CCO)Sc1c([N+](=O)[O-])c(C(C)C)nn1C.
What is the InChIKey of 3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylbutan-1-ol?
The InChIKey is GWMXWQQNRLGVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-7(2)9-10(14(16)17)11(13(4)12-9)18-8(3)5-6-15/h7-8,15H,5-6H2,1-4H3.
What are the key properties of 3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylbutan-1-ol?
3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylbutan-1-ol has a molecular weight of 273.36 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylbutan-1-ol is sourced from PubChem (CID 66137662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).