(1-methyl-5-propan-2-ylpyrazol-3-yl)-(oxan-4-yl)methanone

C13H20N2O2 — CID 130210358

IUPAC(1-methyl-5-propan-2-ylpyrazol-3-yl)-(oxan-4-yl)methanone
SMILESCC(C)c1cc(C(=O)C2CCOCC2)nn1C
InChIInChI=1S/C13H20N2O2/c1-9(2)12-8-11(14-15(12)3)13(16)10-4-6-17-7-5-10/h8-10H,4-7H2,1-3H3
InChIKeyYJMRFXMNEINNMN-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.15
Rot. Bonds3

About (1-methyl-5-propan-2-ylpyrazol-3-yl)-(oxan-4-yl)methanone

(1-methyl-5-propan-2-ylpyrazol-3-yl)-(oxan-4-yl)methanone (PubChem CID 130210358) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1-methyl-5-propan-2-ylpyrazol-3-yl)-(oxan-4-yl)methanone.

Molecular Properties

Compound Name(1-methyl-5-propan-2-ylpyrazol-3-yl)-(oxan-4-yl)methanone
PubChem CID130210358
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name(1-methyl-5-propan-2-ylpyrazol-3-yl)-(oxan-4-yl)methanone
SMILESCC(C)c1cc(C(=O)C2CCOCC2)nn1C
InChIInChI=1S/C13H20N2O2/c1-9(2)12-8-11(14-15(12)3)13(16)10-4-6-17-7-5-10/h8-10H,4-7H2,1-3H3
InChIKeyYJMRFXMNEINNMN-UHFFFAOYSA-N
XLogP2.15
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-Cyclopropyl-1-methyl-1H-pyrazol-3-yl)ethanone
CID 84651886
2-(3,3-Difluorocyclohexyl)-1-(3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 114225673
3-isopropyl-N,1-dimethyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 50981946
[5-(2,5-Dimethylpyrazol-3-yl)-3-oxocyclohexen-1-yl] propanoate
CID 14536274
5-(2,5-Dimethylpyrazol-3-yl)-2-propanoylcyclohex-2-en-1-one
CID 21647162
1-(1,5-Dimethyl-1H-pyrazol-3-yl)-2,2-dimethylpropan-1-one
CID 57708687
1-(1,5-Dimethylpyrazol-3-yl)-2-methylpropan-1-one
CID 57745447
1-(1,3-Dimethyl-1H-pyrazol-5-yl)-2-methylpropan-1-one
CID 57789309
1-(2-Ethyl-5-methylpyrazol-3-yl)-2-methylpropan-1-one
CID 57981819
1-(3-Tert-butyl-1-methylpyrazol-5-yl)-2-hydroxyethanone
CID 58057170
1-(3-Tert-butyl-1-methylpyrazol-5-yl)propan-1-one
CID 58243892
1-[5-(2-Bromoacetyl)-1-methylpyrazol-3-yl]-4-ethoxypentan-1-one
CID 58505903

Frequently Asked Questions

What is the IUPAC name of (1-methyl-5-propan-2-ylpyrazol-3-yl)-(oxan-4-yl)methanone?
The IUPAC name of (1-methyl-5-propan-2-ylpyrazol-3-yl)-(oxan-4-yl)methanone (CID 130210358) is (1-methyl-5-propan-2-ylpyrazol-3-yl)-(oxan-4-yl)methanone.
What is the SMILES notation for (1-methyl-5-propan-2-ylpyrazol-3-yl)-(oxan-4-yl)methanone?
The canonical SMILES for (1-methyl-5-propan-2-ylpyrazol-3-yl)-(oxan-4-yl)methanone is CC(C)c1cc(C(=O)C2CCOCC2)nn1C.
What is the InChIKey of (1-methyl-5-propan-2-ylpyrazol-3-yl)-(oxan-4-yl)methanone?
The InChIKey is YJMRFXMNEINNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9(2)12-8-11(14-15(12)3)13(16)10-4-6-17-7-5-10/h8-10H,4-7H2,1-3H3.
What are the key properties of (1-methyl-5-propan-2-ylpyrazol-3-yl)-(oxan-4-yl)methanone?
(1-methyl-5-propan-2-ylpyrazol-3-yl)-(oxan-4-yl)methanone has a molecular weight of 236.31 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-5-propan-2-ylpyrazol-3-yl)-(oxan-4-yl)methanone is sourced from PubChem (CID 130210358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).