3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylpropane-1,2-diol

C9H15N3O4S — CID 79682076

IUPAC3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylpropane-1,2-diol
SMILESCCn1nc(C)c([N+](=O)[O-])c1SCC(O)CO
InChIInChI=1S/C9H15N3O4S/c1-3-11-9(17-5-7(14)4-13)8(12(15)16)6(2)10-11/h7,13-14H,3-5H2,1-2H3
InChIKeyASJCKKBVZNQWEI-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.56
Rot. Bonds6

About 3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylpropane-1,2-diol

3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylpropane-1,2-diol (PubChem CID 79682076) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is 3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylpropane-1,2-diol
PubChem CID79682076
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Name3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylpropane-1,2-diol
SMILESCCn1nc(C)c([N+](=O)[O-])c1SCC(O)CO
InChIInChI=1S/C9H15N3O4S/c1-3-11-9(17-5-7(14)4-13)8(12(15)16)6(2)10-11/h7,13-14H,3-5H2,1-2H3
InChIKeyASJCKKBVZNQWEI-UHFFFAOYSA-N
XLogP0.56
TPSA101.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylacetic acid
CID 66013162
3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutan-1-ol
CID 66136094
3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)sulfanylpropane-1,2-diol
CID 79682954
2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
CID 81230449
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propane-1,3-diol
CID 66012422
3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutanoic acid
CID 66113919
3-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,2-diol
CID 66168892
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
CID 64913929
2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbenzoic acid
CID 66013358
5-(2-chloro-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66012872
1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanol
CID 106837306

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylpropane-1,2-diol?
The IUPAC name of 3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylpropane-1,2-diol (CID 79682076) is 3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylpropane-1,2-diol?
The canonical SMILES for 3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylpropane-1,2-diol is CCn1nc(C)c([N+](=O)[O-])c1SCC(O)CO.
What is the InChIKey of 3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylpropane-1,2-diol?
The InChIKey is ASJCKKBVZNQWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S/c1-3-11-9(17-5-7(14)4-13)8(12(15)16)6(2)10-11/h7,13-14H,3-5H2,1-2H3.
What are the key properties of 3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylpropane-1,2-diol?
3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylpropane-1,2-diol has a molecular weight of 261.30 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylpropane-1,2-diol is sourced from PubChem (CID 79682076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).