1-[1-[2-(4-methyloxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4-nitropyrazol-3-yl]propan-1-one

C18H26N4O4 — CID 151140207

IUPAC1-[1-[2-(4-methyloxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4-nitropyrazol-3-yl]propan-1-one
SMILESCCC(=O)c1nn(C2CC3(C2)CN(C2(C)CCOCC2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C18H26N4O4/c1-3-15(23)16-14(22(24)25)10-21(19-16)13-8-18(9-13)11-20(12-18)17(2)4-6-26-7-5-17/h10,13H,3-9,11-12H2,1-2H3
InChIKeyMWASALWDUWNJFQ-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.59
Rot. Bonds5

About 1-[1-[2-(4-methyloxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4-nitropyrazol-3-yl]propan-1-one

1-[1-[2-(4-methyloxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4-nitropyrazol-3-yl]propan-1-one (PubChem CID 151140207) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[1-[2-(4-methyloxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4-nitropyrazol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[2-(4-methyloxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4-nitropyrazol-3-yl]propan-1-one
PubChem CID151140207
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name1-[1-[2-(4-methyloxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4-nitropyrazol-3-yl]propan-1-one
SMILESCCC(=O)c1nn(C2CC3(C2)CN(C2(C)CCOCC2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C18H26N4O4/c1-3-15(23)16-14(22(24)25)10-21(19-16)13-8-18(9-13)11-20(12-18)17(2)4-6-26-7-5-17/h10,13H,3-9,11-12H2,1-2H3
InChIKeyMWASALWDUWNJFQ-UHFFFAOYSA-N
XLogP2.59
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-methyloxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4-nitropyrazol-3-yl]propan-1-one?
The IUPAC name of 1-[1-[2-(4-methyloxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4-nitropyrazol-3-yl]propan-1-one (CID 151140207) is 1-[1-[2-(4-methyloxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4-nitropyrazol-3-yl]propan-1-one.
What is the SMILES notation for 1-[1-[2-(4-methyloxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4-nitropyrazol-3-yl]propan-1-one?
The canonical SMILES for 1-[1-[2-(4-methyloxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4-nitropyrazol-3-yl]propan-1-one is CCC(=O)c1nn(C2CC3(C2)CN(C2(C)CCOCC2)C3)cc1[N+](=O)[O-].
What is the InChIKey of 1-[1-[2-(4-methyloxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4-nitropyrazol-3-yl]propan-1-one?
The InChIKey is MWASALWDUWNJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-3-15(23)16-14(22(24)25)10-21(19-16)13-8-18(9-13)11-20(12-18)17(2)4-6-26-7-5-17/h10,13H,3-9,11-12H2,1-2H3.
What are the key properties of 1-[1-[2-(4-methyloxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4-nitropyrazol-3-yl]propan-1-one?
1-[1-[2-(4-methyloxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4-nitropyrazol-3-yl]propan-1-one has a molecular weight of 362.43 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-methyloxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4-nitropyrazol-3-yl]propan-1-one is sourced from PubChem (CID 151140207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).