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

C12H19N3O4S — CID 66113787

IUPACmethyl 2-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoate
SMILESCOC(=O)C(C)CSc1c([N+](=O)[O-])c(C)nn1C(C)C
InChIInChI=1S/C12H19N3O4S/c1-7(2)14-11(10(15(17)18)9(4)13-14)20-6-8(3)12(16)19-5/h7-8H,6H2,1-5H3
InChIKeyJGHVQOCDDBVRRC-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.58
Rot. Bonds6

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

methyl 2-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoate (PubChem CID 66113787) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl 2-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoate
PubChem CID66113787
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Namemethyl 2-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoate
SMILESCOC(=O)C(C)CSc1c([N+](=O)[O-])c(C)nn1C(C)C
InChIInChI=1S/C12H19N3O4S/c1-7(2)14-11(10(15(17)18)9(4)13-14)20-6-8(3)12(16)19-5/h7-8H,6H2,1-5H3
InChIKeyJGHVQOCDDBVRRC-UHFFFAOYSA-N
XLogP2.58
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.58
H-Bond Donors ≤ 50
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

methyl 3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylbutanoate
CID 66115985
3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
CID 64913929
2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylethanesulfonamide
CID 66029124
ethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate
CID 135265179
2-methyl-2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoic acid
CID 81229837
methyl 2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetate
CID 66030027
methyl 2-methyl-3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoate
CID 80711867
2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylphenol
CID 66027186
methyl 2-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoate
CID 66115362
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 130500598
N-(1-methoxypropan-2-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66028866
methyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 104507567

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoate?
The IUPAC name of methyl 2-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoate (CID 66113787) is methyl 2-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoate?
The canonical SMILES for methyl 2-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoate is COC(=O)C(C)CSc1c([N+](=O)[O-])c(C)nn1C(C)C.
What is the InChIKey of methyl 2-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoate?
The InChIKey is JGHVQOCDDBVRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-7(2)14-11(10(15(17)18)9(4)13-14)20-6-8(3)12(16)19-5/h7-8H,6H2,1-5H3.
What are the key properties of methyl 2-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoate?
methyl 2-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoate has a molecular weight of 301.37 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoate is sourced from PubChem (CID 66113787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).