3-cyclopropyl-1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azetidin-3-ol

C12H18N4O3 — CID 66015652

IUPAC3-cyclopropyl-1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azetidin-3-ol
SMILESCCc1nn(C)c(N2CC(O)(C3CC3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3/c1-3-9-10(16(18)19)11(14(2)13-9)15-6-12(17,7-15)8-4-5-8/h8,17H,3-7H2,1-2H3
InChIKeyVYIBTTUQNWVSJK-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.85
Rot. Bonds4

About 3-cyclopropyl-1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azetidin-3-ol

3-cyclopropyl-1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azetidin-3-ol (PubChem CID 66015652) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-cyclopropyl-1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azetidin-3-ol.

Molecular Properties

Compound Name3-cyclopropyl-1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azetidin-3-ol
PubChem CID66015652
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name3-cyclopropyl-1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azetidin-3-ol
SMILESCCc1nn(C)c(N2CC(O)(C3CC3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3/c1-3-9-10(16(18)19)11(14(2)13-9)15-6-12(17,7-15)8-4-5-8/h8,17H,3-7H2,1-2H3
InChIKeyVYIBTTUQNWVSJK-UHFFFAOYSA-N
XLogP0.85
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.85
H-Bond Donors ≤ 51
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-cyclopropyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidin-3-ol
CID 66018039
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azepane
CID 133423341
2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657963
2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanamine
CID 66016624
3-ethyl-1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidine
CID 133440986
[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 133441149
2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-3-yl]acetic acid
CID 66015149
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776507
2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-2-yl]ethanol
CID 66016828
3-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)pyrrolidin-2-yl]propan-1-ol
CID 66015848
(4-chlorophenyl)-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methanol
CID 133441485
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(1H-pyrazol-5-yl)piperidine
CID 133441340

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azetidin-3-ol?
The IUPAC name of 3-cyclopropyl-1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azetidin-3-ol (CID 66015652) is 3-cyclopropyl-1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azetidin-3-ol.
What is the SMILES notation for 3-cyclopropyl-1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azetidin-3-ol?
The canonical SMILES for 3-cyclopropyl-1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azetidin-3-ol is CCc1nn(C)c(N2CC(O)(C3CC3)C2)c1[N+](=O)[O-].
What is the InChIKey of 3-cyclopropyl-1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azetidin-3-ol?
The InChIKey is VYIBTTUQNWVSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-3-9-10(16(18)19)11(14(2)13-9)15-6-12(17,7-15)8-4-5-8/h8,17H,3-7H2,1-2H3.
What are the key properties of 3-cyclopropyl-1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azetidin-3-ol?
3-cyclopropyl-1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azetidin-3-ol has a molecular weight of 266.30 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azetidin-3-ol is sourced from PubChem (CID 66015652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).