3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)sulfanylpropane-1,2-diol

C10H17N3O4S — CID 79682954

IUPAC3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)sulfanylpropane-1,2-diol
SMILESCCCc1nn(C)c(SCC(O)CO)c1[N+](=O)[O-]
InChIInChI=1S/C10H17N3O4S/c1-3-4-8-9(13(16)17)10(12(2)11-8)18-6-7(15)5-14/h7,14-15H,3-6H2,1-2H3
InChIKeyMVMYWCOINVFWRD-UHFFFAOYSA-N
MW275.33 g/mol
LogP0.73
Rot. Bonds7

About 3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)sulfanylpropane-1,2-diol

3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)sulfanylpropane-1,2-diol (PubChem CID 79682954) has the molecular formula C10H17N3O4S and a molecular weight of 275.33 g/mol. Its IUPAC name is 3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)sulfanylpropane-1,2-diol
PubChem CID79682954
Molecular FormulaC10H17N3O4S
Molecular Weight275.33 g/mol
Exact Mass275.09
IUPAC Name3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)sulfanylpropane-1,2-diol
SMILESCCCc1nn(C)c(SCC(O)CO)c1[N+](=O)[O-]
InChIInChI=1S/C10H17N3O4S/c1-3-4-8-9(13(16)17)10(12(2)11-8)18-6-7(15)5-14/h7,14-15H,3-6H2,1-2H3
InChIKeyMVMYWCOINVFWRD-UHFFFAOYSA-N
XLogP0.73
TPSA101.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.73
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

3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylpropane-1,2-diol
CID 79682076
(2R)-2-acetamido-3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanylpropanoic acid
CID 107775158
2-methyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-1-ol
CID 66019630
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017659
(2S)-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]propanoic acid
CID 11818448
3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
CID 64913929
2-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
CID 81229237
(2S)-3-methyl-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]butanoic acid
CID 11266947
3-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylpropane-1,2-diol
CID 79671070
2-[carboxymethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]acetic acid
CID 66014095
5-(3-bromopentan-2-yl)-1-methyl-4-nitro-3-propylpyrazole
CID 66018722
N-methyl-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butan-2-amine
CID 66017358

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)sulfanylpropane-1,2-diol?
The IUPAC name of 3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)sulfanylpropane-1,2-diol (CID 79682954) is 3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)sulfanylpropane-1,2-diol?
The canonical SMILES for 3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)sulfanylpropane-1,2-diol is CCCc1nn(C)c(SCC(O)CO)c1[N+](=O)[O-].
What is the InChIKey of 3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)sulfanylpropane-1,2-diol?
The InChIKey is MVMYWCOINVFWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4S/c1-3-4-8-9(13(16)17)10(12(2)11-8)18-6-7(15)5-14/h7,14-15H,3-6H2,1-2H3.
What are the key properties of 3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)sulfanylpropane-1,2-diol?
3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)sulfanylpropane-1,2-diol has a molecular weight of 275.33 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)sulfanylpropane-1,2-diol is sourced from PubChem (CID 79682954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).