3-cyclopropyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidin-3-ol

C13H20N4O3 — CID 66018039

IUPAC3-cyclopropyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidin-3-ol
SMILESCC(C)c1nn(C)c(N2CC(O)(C3CC3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O3/c1-8(2)10-11(17(19)20)12(15(3)14-10)16-6-13(18,7-16)9-4-5-9/h8-9,18H,4-7H2,1-3H3
InChIKeyYAYONUOFDSLRTO-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.41
Rot. Bonds4

About 3-cyclopropyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidin-3-ol

3-cyclopropyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidin-3-ol (PubChem CID 66018039) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-cyclopropyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidin-3-ol.

Molecular Properties

Compound Name3-cyclopropyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidin-3-ol
PubChem CID66018039
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name3-cyclopropyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidin-3-ol
SMILESCC(C)c1nn(C)c(N2CC(O)(C3CC3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O3/c1-8(2)10-11(17(19)20)12(15(3)14-10)16-6-13(18,7-16)9-4-5-9/h8-9,18H,4-7H2,1-3H3
InChIKeyYAYONUOFDSLRTO-UHFFFAOYSA-N
XLogP1.41
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.41
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-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azetidin-3-ol
CID 66015652
1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidine-3-carboxylic acid
CID 66019711
N-methyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrrolidin-3-amine
CID 115300788
3-methyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperazine
CID 66018750
N-methyl-1-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanamine
CID 66017059
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate
CID 7174458
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide
CID 45097304
1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrazole-4-carboxylic acid
CID 66017843
2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylacetic acid
CID 66017778
1-methyl-4-nitro-N-(oxan-4-yl)-3-propan-2-ylpyrazol-5-amine
CID 66019537
O-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 79426492
1-methyl-N-[(1-methylcyclopentyl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66017426

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidin-3-ol?
The IUPAC name of 3-cyclopropyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidin-3-ol (CID 66018039) is 3-cyclopropyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidin-3-ol.
What is the SMILES notation for 3-cyclopropyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidin-3-ol?
The canonical SMILES for 3-cyclopropyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidin-3-ol is CC(C)c1nn(C)c(N2CC(O)(C3CC3)C2)c1[N+](=O)[O-].
What is the InChIKey of 3-cyclopropyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidin-3-ol?
The InChIKey is YAYONUOFDSLRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-8(2)10-11(17(19)20)12(15(3)14-10)16-6-13(18,7-16)9-4-5-9/h8-9,18H,4-7H2,1-3H3.
What are the key properties of 3-cyclopropyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidin-3-ol?
3-cyclopropyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidin-3-ol has a molecular weight of 280.33 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidin-3-ol is sourced from PubChem (CID 66018039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).