4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)heptan-2-one

C14H24N2O — CID 105091343

IUPAC4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)heptan-2-one
SMILESCCCC(C)CC(=O)Cc1c(C)nn(C)c1C
InChIInChI=1S/C14H24N2O/c1-6-7-10(2)8-13(17)9-14-11(3)15-16(5)12(14)4/h10H,6-9H2,1-5H3
InChIKeyFWXVJZKYNFZKQP-UHFFFAOYSA-N
MW236.36 g/mol
LogP2.97
Rot. Bonds6

About 4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)heptan-2-one

4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)heptan-2-one (PubChem CID 105091343) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)heptan-2-one.

Molecular Properties

Compound Name4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)heptan-2-one
PubChem CID105091343
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)heptan-2-one
SMILESCCCC(C)CC(=O)Cc1c(C)nn(C)c1C
InChIInChI=1S/C14H24N2O/c1-6-7-10(2)8-13(17)9-14-11(3)15-16(5)12(14)4/h10H,6-9H2,1-5H3
InChIKeyFWXVJZKYNFZKQP-UHFFFAOYSA-N
XLogP2.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3,5-trimethylpyrazol-4-yl)undecan-2-one
CID 105086358
N-butan-2-yl-N-methyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 134006182
4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)heptan-2-one
CID 116607855
1-(1-butan-2-ylpyrazol-3-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-one
CID 105105441
1-(1,3,5-trimethylpyrazol-4-yl)pent-4-en-2-one
CID 105083092
3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid
CID 43360913
ethyl 2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]propanoate
CID 61342578
N-propyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 60705335
1-cyclopropyl-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-one
CID 105104099
3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)hexan-2-ol
CID 107894694
N-(3-methylbutyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 110695387
N-(4-hydroxy-2-methylbutyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 66106247

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)heptan-2-one?
The IUPAC name of 4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)heptan-2-one (CID 105091343) is 4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)heptan-2-one.
What is the SMILES notation for 4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)heptan-2-one?
The canonical SMILES for 4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)heptan-2-one is CCCC(C)CC(=O)Cc1c(C)nn(C)c1C.
What is the InChIKey of 4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)heptan-2-one?
The InChIKey is FWXVJZKYNFZKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c1-6-7-10(2)8-13(17)9-14-11(3)15-16(5)12(14)4/h10H,6-9H2,1-5H3.
What are the key properties of 4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)heptan-2-one?
4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)heptan-2-one has a molecular weight of 236.36 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)heptan-2-one is sourced from PubChem (CID 105091343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).