methyl 3-(5-methyl-4-nitropyrazol-1-yl)cyclobutane-1-carboxylate

C10H13N3O4 — CID 135374496

IUPACmethyl 3-(5-methyl-4-nitropyrazol-1-yl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(n2ncc([N+](=O)[O-])c2C)C1
InChIInChI=1S/C10H13N3O4/c1-6-9(13(15)16)5-11-12(6)8-3-7(4-8)10(14)17-2/h5,7-8H,3-4H2,1-2H3
InChIKeyZAVSOJHUAPZCMR-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.22
Rot. Bonds3

About methyl 3-(5-methyl-4-nitropyrazol-1-yl)cyclobutane-1-carboxylate

methyl 3-(5-methyl-4-nitropyrazol-1-yl)cyclobutane-1-carboxylate (PubChem CID 135374496) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is methyl 3-(5-methyl-4-nitropyrazol-1-yl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-methyl-4-nitropyrazol-1-yl)cyclobutane-1-carboxylate
PubChem CID135374496
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Namemethyl 3-(5-methyl-4-nitropyrazol-1-yl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(n2ncc([N+](=O)[O-])c2C)C1
InChIInChI=1S/C10H13N3O4/c1-6-9(13(15)16)5-11-12(6)8-3-7(4-8)10(14)17-2/h5,7-8H,3-4H2,1-2H3
InChIKeyZAVSOJHUAPZCMR-UHFFFAOYSA-N
XLogP1.22
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.22
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

[3-(5-methyl-4-nitropyrazol-1-yl)cyclobutyl]methanol
CID 135374285
3-(5-methyl-4-nitropyrazol-1-yl)bicyclo[3.1.0]hexane-6-carboxamide
CID 135374406
1-methyl-5-[3-(5-methyl-4-nitropyrazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-1,2,4-triazole
CID 135374471
(3R)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine;hydrochloride
CID 140765908
tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288867
methyl 2-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanoate
CID 129353772
5-methyl-4-nitropyrazole-1-carboxylic acid
CID 90039126
tert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate
CID 118288729
trans-methyl (1S,2S)-2-(4-methyl-5-nitro-3-pyridinyl)cyclopropane-1-carboxylate
CID 170773175
methyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate
CID 175175462
tert-butyl formate;(3R)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine
CID 174819152
tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288730

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-methyl-4-nitropyrazol-1-yl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-(5-methyl-4-nitropyrazol-1-yl)cyclobutane-1-carboxylate (CID 135374496) is methyl 3-(5-methyl-4-nitropyrazol-1-yl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-(5-methyl-4-nitropyrazol-1-yl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-(5-methyl-4-nitropyrazol-1-yl)cyclobutane-1-carboxylate is COC(=O)C1CC(n2ncc([N+](=O)[O-])c2C)C1.
What is the InChIKey of methyl 3-(5-methyl-4-nitropyrazol-1-yl)cyclobutane-1-carboxylate?
The InChIKey is ZAVSOJHUAPZCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-6-9(13(15)16)5-11-12(6)8-3-7(4-8)10(14)17-2/h5,7-8H,3-4H2,1-2H3.
What are the key properties of methyl 3-(5-methyl-4-nitropyrazol-1-yl)cyclobutane-1-carboxylate?
methyl 3-(5-methyl-4-nitropyrazol-1-yl)cyclobutane-1-carboxylate has a molecular weight of 239.23 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-methyl-4-nitropyrazol-1-yl)cyclobutane-1-carboxylate is sourced from PubChem (CID 135374496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).