2-isocyano-1-(oxan-4-yl)ethanone;5-(oxan-4-yl)-1H-pyrazol-3-amine

C16H24N4O3 — CID 158637216

IUPAC2-isocyano-1-(oxan-4-yl)ethanone;5-(oxan-4-yl)-1H-pyrazol-3-amine
SMILESNc1cc(C2CCOCC2)[nH]n1.[C-]#[N+]CC(=O)C1CCOCC1
InChIInChI=1S/C8H13N3O.C8H11NO2/c9-8-5-7(10-11-8)6-1-3-12-4-2-6;1-9-6-8(10)7-2-4-11-5-3-7/h5-6H,1-4H2,(H3,9,10,11);7H,2-6H2
InChIKeyHZXOBSVFEICDLL-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.79
Rot. Bonds3

About 2-isocyano-1-(oxan-4-yl)ethanone;5-(oxan-4-yl)-1H-pyrazol-3-amine

2-isocyano-1-(oxan-4-yl)ethanone;5-(oxan-4-yl)-1H-pyrazol-3-amine (PubChem CID 158637216) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-isocyano-1-(oxan-4-yl)ethanone;5-(oxan-4-yl)-1H-pyrazol-3-amine.

Molecular Properties

Compound Name2-isocyano-1-(oxan-4-yl)ethanone;5-(oxan-4-yl)-1H-pyrazol-3-amine
PubChem CID158637216
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name2-isocyano-1-(oxan-4-yl)ethanone;5-(oxan-4-yl)-1H-pyrazol-3-amine
SMILESNc1cc(C2CCOCC2)[nH]n1.[C-]#[N+]CC(=O)C1CCOCC1
InChIInChI=1S/C8H13N3O.C8H11NO2/c9-8-5-7(10-11-8)6-1-3-12-4-2-6;1-9-6-8(10)7-2-4-11-5-3-7/h5-6H,1-4H2,(H3,9,10,11);7H,2-6H2
InChIKeyHZXOBSVFEICDLL-UHFFFAOYSA-N
XLogP1.79
TPSA94.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexyl-3-oxopropanenitrile;5-cyclohexyl-1H-pyrazol-3-amine
CID 160865702
5-(oxan-3-yl)-1H-pyrazol-3-amine
CID 63015423
N-cyclopropyl-5-(oxan-4-yl)-1H-pyrazole-3-carboxamide
CID 166264435
1-[5-(oxan-4-yl)-1H-pyrazol-3-yl]cyclopropan-1-amine
CID 105460864
3-amino-N-methyl-N-(oxan-4-yl)-1H-pyrazole-5-carboxamide
CID 64524424
1-[5-(oxolan-3-yl)-1H-pyrazol-3-yl]ethanone
CID 115092194
1-(5-cyclopropyl-1H-pyrazol-3-yl)-1-ethylurea
CID 174442006
oxolan-3-ylmethyl 3-amino-1H-pyrazole-5-carboxylate
CID 64526057
propyl N-[3-(3-amino-1H-pyrazol-5-yl)cyclopentyl]carbamate
CID 171084129
2-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
CID 150676654
N-(1-methoxypropan-2-ylsulfonyl)-5-(oxan-4-yl)-1H-pyrazole-3-carboxamide
CID 138048472
2-(1-methylindol-3-yl)-N-[5-(oxan-4-yl)-1H-pyrazol-3-yl]acetamide
CID 136528352

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-1-(oxan-4-yl)ethanone;5-(oxan-4-yl)-1H-pyrazol-3-amine?
The IUPAC name of 2-isocyano-1-(oxan-4-yl)ethanone;5-(oxan-4-yl)-1H-pyrazol-3-amine (CID 158637216) is 2-isocyano-1-(oxan-4-yl)ethanone;5-(oxan-4-yl)-1H-pyrazol-3-amine.
What is the SMILES notation for 2-isocyano-1-(oxan-4-yl)ethanone;5-(oxan-4-yl)-1H-pyrazol-3-amine?
The canonical SMILES for 2-isocyano-1-(oxan-4-yl)ethanone;5-(oxan-4-yl)-1H-pyrazol-3-amine is Nc1cc(C2CCOCC2)[nH]n1.[C-]#[N+]CC(=O)C1CCOCC1.
What is the InChIKey of 2-isocyano-1-(oxan-4-yl)ethanone;5-(oxan-4-yl)-1H-pyrazol-3-amine?
The InChIKey is HZXOBSVFEICDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O.C8H11NO2/c9-8-5-7(10-11-8)6-1-3-12-4-2-6;1-9-6-8(10)7-2-4-11-5-3-7/h5-6H,1-4H2,(H3,9,10,11);7H,2-6H2.
What are the key properties of 2-isocyano-1-(oxan-4-yl)ethanone;5-(oxan-4-yl)-1H-pyrazol-3-amine?
2-isocyano-1-(oxan-4-yl)ethanone;5-(oxan-4-yl)-1H-pyrazol-3-amine has a molecular weight of 320.39 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-1-(oxan-4-yl)ethanone;5-(oxan-4-yl)-1H-pyrazol-3-amine is sourced from PubChem (CID 158637216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).