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

C17H30N2O — CID 105086358

IUPAC1-(1,3,5-trimethylpyrazol-4-yl)undecan-2-one
SMILESCCCCCCCCCC(=O)Cc1c(C)nn(C)c1C
InChIInChI=1S/C17H30N2O/c1-5-6-7-8-9-10-11-12-16(20)13-17-14(2)18-19(4)15(17)3/h5-13H2,1-4H3
InChIKeyLWJPQMVATCYWJY-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.29
Rot. Bonds10

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

1-(1,3,5-trimethylpyrazol-4-yl)undecan-2-one (PubChem CID 105086358) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-(1,3,5-trimethylpyrazol-4-yl)undecan-2-one.

Molecular Properties

Compound Name1-(1,3,5-trimethylpyrazol-4-yl)undecan-2-one
PubChem CID105086358
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name1-(1,3,5-trimethylpyrazol-4-yl)undecan-2-one
SMILESCCCCCCCCCC(=O)Cc1c(C)nn(C)c1C
InChIInChI=1S/C17H30N2O/c1-5-6-7-8-9-10-11-12-16(20)13-17-14(2)18-19(4)15(17)3/h5-13H2,1-4H3
InChIKeyLWJPQMVATCYWJY-UHFFFAOYSA-N
XLogP4.29
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3,5-trimethylpyrazol-4-yl)hex-5-en-2-one
CID 105104474
1-(4-chloro-1,3-dimethylpyrazol-5-yl)heptan-2-one
CID 114979229
4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)heptan-2-one
CID 105091343
1-(1,3,5-trimethylpyrazol-4-yl)pent-4-en-2-one
CID 105083092
2-(1-decyl-3,5-dimethylpyrazol-4-yl)acetic acid
CID 62222579
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
1-(4-bromo-1,3-dimethylpyrazol-5-yl)hexan-2-one
CID 79404360
N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]pentanamide
CID 86930102
(2S)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]nonanoic acid
CID 162690079
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine
CID 78911426
1-(2,6-dimethylphenyl)undecan-2-one
CID 115792441

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,5-trimethylpyrazol-4-yl)undecan-2-one?
The IUPAC name of 1-(1,3,5-trimethylpyrazol-4-yl)undecan-2-one (CID 105086358) is 1-(1,3,5-trimethylpyrazol-4-yl)undecan-2-one.
What is the SMILES notation for 1-(1,3,5-trimethylpyrazol-4-yl)undecan-2-one?
The canonical SMILES for 1-(1,3,5-trimethylpyrazol-4-yl)undecan-2-one is CCCCCCCCCC(=O)Cc1c(C)nn(C)c1C.
What is the InChIKey of 1-(1,3,5-trimethylpyrazol-4-yl)undecan-2-one?
The InChIKey is LWJPQMVATCYWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-5-6-7-8-9-10-11-12-16(20)13-17-14(2)18-19(4)15(17)3/h5-13H2,1-4H3.
What are the key properties of 1-(1,3,5-trimethylpyrazol-4-yl)undecan-2-one?
1-(1,3,5-trimethylpyrazol-4-yl)undecan-2-one has a molecular weight of 278.44 g/mol, XLogP of 4.29, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,5-trimethylpyrazol-4-yl)undecan-2-one is sourced from PubChem (CID 105086358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).