3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]-4-nitropyrazole

C11H18N4O2 — CID 155280262

IUPAC3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]-4-nitropyrazole
SMILESCc1nn(C2CN(CC(C)C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O2/c1-8(2)4-13-5-10(6-13)14-7-11(15(16)17)9(3)12-14/h7-8,10H,4-6H2,1-3H3
InChIKeyNNJJWHBISWREGX-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.61
Rot. Bonds4

About 3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]-4-nitropyrazole

3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]-4-nitropyrazole (PubChem CID 155280262) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]-4-nitropyrazole.

Molecular Properties

Compound Name3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]-4-nitropyrazole
PubChem CID155280262
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]-4-nitropyrazole
SMILESCc1nn(C2CN(CC(C)C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O2/c1-8(2)4-13-5-10(6-13)14-7-11(15(16)17)9(3)12-14/h7-8,10H,4-6H2,1-3H3
InChIKeyNNJJWHBISWREGX-UHFFFAOYSA-N
XLogP1.61
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(2-fluoroethyl)-4-(3-methyl-4-nitropyrazol-1-yl)piperidine
CID 155280199
4-(3-methyl-4-nitropyrazol-1-yl)piperidine;hydrochloride
CID 172561235
1-[3-(difluoromethoxy)cyclobutyl]-3-methyl-4-nitropyrazole
CID 135374492
3-(3-methyl-4-nitropyrazol-1-yl)bicyclo[3.1.0]hexane-6-carboxamide
CID 135374315
1-(1-ethylpiperidin-4-yl)-4-nitropyrazol-3-amine
CID 122604139
9-methyl-3-(2-methylpropyl)-3,9-diazabicyclo[3.3.1]nonan-7-one
CID 54349876
1-cyclopent-3-en-1-yl-3-(difluoromethyl)-4-nitropyrazole
CID 172586980
(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 27852183
5-methyl-1-(2-methylpropyl)-4-nitropyrazole
CID 23088343
2-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 110018843
1-(2,6-dinitrophenyl)-4-(2-methylpropyl)piperazine
CID 174454326
3-methyl-1-(2-methylprop-2-enyl)-4-nitropyrazole
CID 130657515

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]-4-nitropyrazole?
The IUPAC name of 3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]-4-nitropyrazole (CID 155280262) is 3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]-4-nitropyrazole.
What is the SMILES notation for 3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]-4-nitropyrazole?
The canonical SMILES for 3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]-4-nitropyrazole is Cc1nn(C2CN(CC(C)C)C2)cc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]-4-nitropyrazole?
The InChIKey is NNJJWHBISWREGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-8(2)4-13-5-10(6-13)14-7-11(15(16)17)9(3)12-14/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]-4-nitropyrazole?
3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]-4-nitropyrazole has a molecular weight of 238.29 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]-4-nitropyrazole is sourced from PubChem (CID 155280262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).