3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutan-1-ol

C10H17N3O3S — CID 66136094

IUPAC3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutan-1-ol
SMILESCCn1nc(C)c([N+](=O)[O-])c1SC(C)CCO
InChIInChI=1S/C10H17N3O3S/c1-4-12-10(17-7(2)5-6-14)9(13(15)16)8(3)11-12/h7,14H,4-6H2,1-3H3
InChIKeyRCGNCCWBSUGEDL-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.98
Rot. Bonds6

About 3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutan-1-ol

3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutan-1-ol (PubChem CID 66136094) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutan-1-ol
PubChem CID66136094
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutan-1-ol
SMILESCCn1nc(C)c([N+](=O)[O-])c1SC(C)CCO
InChIInChI=1S/C10H17N3O3S/c1-4-12-10(17-7(2)5-6-14)9(13(15)16)8(3)11-12/h7,14H,4-6H2,1-3H3
InChIKeyRCGNCCWBSUGEDL-UHFFFAOYSA-N
XLogP1.98
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.98
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

3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutanoic acid
CID 66113919
3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylbutan-1-ol
CID 66137662
3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylpropane-1,2-diol
CID 79682076
2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylacetic acid
CID 66013162
2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
CID 81230449
2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbenzoic acid
CID 66013358
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
3-(3-methyl-5-nitroimidazol-4-yl)sulfanylbutan-1-ol
CID 66138103
3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-ol
CID 103704751
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propane-1,3-diol
CID 66012422
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-pentan-3-ylamino]ethanol
CID 66011281
3-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]sulfanylbutan-1-ol
CID 66137328

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutan-1-ol?
The IUPAC name of 3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutan-1-ol (CID 66136094) is 3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutan-1-ol.
What is the SMILES notation for 3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutan-1-ol?
The canonical SMILES for 3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutan-1-ol is CCn1nc(C)c([N+](=O)[O-])c1SC(C)CCO.
What is the InChIKey of 3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutan-1-ol?
The InChIKey is RCGNCCWBSUGEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-4-12-10(17-7(2)5-6-14)9(13(15)16)8(3)11-12/h7,14H,4-6H2,1-3H3.
What are the key properties of 3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutan-1-ol?
3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutan-1-ol has a molecular weight of 259.33 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutan-1-ol is sourced from PubChem (CID 66136094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).