methyl 2-(4-methyl-3-nitropyrazol-1-yl)hexanoate

C11H17N3O4 — CID 113373544

IUPACmethyl 2-(4-methyl-3-nitropyrazol-1-yl)hexanoate
SMILESCCCCC(C(=O)OC)n1cc(C)c([N+](=O)[O-])n1
InChIInChI=1S/C11H17N3O4/c1-4-5-6-9(11(15)18-3)13-7-8(2)10(12-13)14(16)17/h7,9H,4-6H2,1-3H3
InChIKeyUZWXYKNQIDOHIM-UHFFFAOYSA-N
MW255.27 g/mol
LogP2.00
Rot. Bonds6

About methyl 2-(4-methyl-3-nitropyrazol-1-yl)hexanoate

methyl 2-(4-methyl-3-nitropyrazol-1-yl)hexanoate (PubChem CID 113373544) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is methyl 2-(4-methyl-3-nitropyrazol-1-yl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(4-methyl-3-nitropyrazol-1-yl)hexanoate
PubChem CID113373544
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Namemethyl 2-(4-methyl-3-nitropyrazol-1-yl)hexanoate
SMILESCCCCC(C(=O)OC)n1cc(C)c([N+](=O)[O-])n1
InChIInChI=1S/C11H17N3O4/c1-4-5-6-9(11(15)18-3)13-7-8(2)10(12-13)14(16)17/h7,9H,4-6H2,1-3H3
InChIKeyUZWXYKNQIDOHIM-UHFFFAOYSA-N
XLogP2.00
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.00
H-Bond Donors ≤ 50
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

methyl (2R)-2-(4-methyl-3-nitropyrazol-1-yl)propanoate
CID 107427720
methyl (2R)-2-(4-chloro-3-nitropyrazol-1-yl)-4-methylpentanoate
CID 114282511
methyl (2S)-2-(4-chloro-3-nitropyrazol-1-yl)propanoate
CID 107427719
(2S)-1-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol
CID 106932970
methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate
CID 113246431
1-(4-methyl-3-nitropyrazol-1-yl)butan-2-one
CID 25219637
ethyl (2R)-2-(3-ethoxy-4-nitropyrazol-1-yl)butanoate
CID 124878371
1-hexan-3-yl-3-nitropyrazole-4-carboxamide
CID 54457438
2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide
CID 19528152
methyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)butanoate
CID 84573279
methyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)hexanoate
CID 112688849
methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexanoate
CID 115666836

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methyl-3-nitropyrazol-1-yl)hexanoate?
The IUPAC name of methyl 2-(4-methyl-3-nitropyrazol-1-yl)hexanoate (CID 113373544) is methyl 2-(4-methyl-3-nitropyrazol-1-yl)hexanoate.
What is the SMILES notation for methyl 2-(4-methyl-3-nitropyrazol-1-yl)hexanoate?
The canonical SMILES for methyl 2-(4-methyl-3-nitropyrazol-1-yl)hexanoate is CCCCC(C(=O)OC)n1cc(C)c([N+](=O)[O-])n1.
What is the InChIKey of methyl 2-(4-methyl-3-nitropyrazol-1-yl)hexanoate?
The InChIKey is UZWXYKNQIDOHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-4-5-6-9(11(15)18-3)13-7-8(2)10(12-13)14(16)17/h7,9H,4-6H2,1-3H3.
What are the key properties of methyl 2-(4-methyl-3-nitropyrazol-1-yl)hexanoate?
methyl 2-(4-methyl-3-nitropyrazol-1-yl)hexanoate has a molecular weight of 255.27 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methyl-3-nitropyrazol-1-yl)hexanoate is sourced from PubChem (CID 113373544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).