3-methyl-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one

C17H28N2O2 — CID 135136204

IUPAC3-methyl-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one
SMILESCCCC(=O)C(C)CCn1nc(CC2CCOC2)cc1C
InChIInChI=1S/C17H28N2O2/c1-4-5-17(20)13(2)6-8-19-14(3)10-16(18-19)11-15-7-9-21-12-15/h10,13,15H,4-9,11-12H2,1-3H3
InChIKeyYFAMHVXXOPXUSN-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.17
Rot. Bonds8

About 3-methyl-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one

3-methyl-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one (PubChem CID 135136204) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 3-methyl-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one.

Molecular Properties

Compound Name3-methyl-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one
PubChem CID135136204
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name3-methyl-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one
SMILESCCCC(=O)C(C)CCn1nc(CC2CCOC2)cc1C
InChIInChI=1S/C17H28N2O2/c1-4-5-17(20)13(2)6-8-19-14(3)10-16(18-19)11-15-7-9-21-12-15/h10,13,15H,4-9,11-12H2,1-3H3
InChIKeyYFAMHVXXOPXUSN-UHFFFAOYSA-N
XLogP3.17
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,3-Difluorocyclobutyl)-3-ethyl-5-(oxolan-3-yl)pyrazole
CID 123619943
1-(3,3-Difluorocyclopentyl)-3-ethyl-5-(oxolan-3-yl)pyrazole
CID 123910824
ethyl (2R)-2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate
CID 168907655
Ethyl 2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate
CID 168907715
ethyl (2S)-2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate
CID 168907764
3-(2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl)dihydro-2H-pyran-4(3H)-one
CID 59333712
2-[(1,5-Dipentylpyrazol-3-yl)methyl]heptanoic acid
CID 69230895
1-Cyclohexyl-3-[5-(2,6-dimethyloxan-4-yl)pentyl]-5-methylpyrazole
CID 71168496
3-(3-iodo-5-(tetrahydrofuran-3-yl)-1H-pyrazol-1-yl)cyclobutanone
CID 90286649
1,3-Dimethyl-5-(oxan-4-yl)pyrazole
CID 116856825
3-Ethyl-5-(3-oxabicyclo[3.1.0]hexan-6-yl)-1-propan-2-ylpyrazole
CID 123191055
3-[3-Ethyl-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one
CID 123200227

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one?
The IUPAC name of 3-methyl-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one (CID 135136204) is 3-methyl-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one.
What is the SMILES notation for 3-methyl-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one?
The canonical SMILES for 3-methyl-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one is CCCC(=O)C(C)CCn1nc(CC2CCOC2)cc1C.
What is the InChIKey of 3-methyl-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one?
The InChIKey is YFAMHVXXOPXUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-4-5-17(20)13(2)6-8-19-14(3)10-16(18-19)11-15-7-9-21-12-15/h10,13,15H,4-9,11-12H2,1-3H3.
What are the key properties of 3-methyl-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one?
3-methyl-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one has a molecular weight of 292.42 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one is sourced from PubChem (CID 135136204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).