1-(1-propan-2-ylpyrazol-3-yl)undecan-2-one

C17H30N2O — CID 114975653

IUPAC1-(1-propan-2-ylpyrazol-3-yl)undecan-2-one
SMILESCCCCCCCCCC(=O)Cc1ccn(C(C)C)n1
InChIInChI=1S/C17H30N2O/c1-4-5-6-7-8-9-10-11-17(20)14-16-12-13-19(18-16)15(2)3/h12-13,15H,4-11,14H2,1-3H3
InChIKeyIVBLBFUDJVZALT-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.72
Rot. Bonds11

About 1-(1-propan-2-ylpyrazol-3-yl)undecan-2-one

1-(1-propan-2-ylpyrazol-3-yl)undecan-2-one (PubChem CID 114975653) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-(1-propan-2-ylpyrazol-3-yl)undecan-2-one.

Molecular Properties

Compound Name1-(1-propan-2-ylpyrazol-3-yl)undecan-2-one
PubChem CID114975653
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name1-(1-propan-2-ylpyrazol-3-yl)undecan-2-one
SMILESCCCCCCCCCC(=O)Cc1ccn(C(C)C)n1
InChIInChI=1S/C17H30N2O/c1-4-5-6-7-8-9-10-11-17(20)14-16-12-13-19(18-16)15(2)3/h12-13,15H,4-11,14H2,1-3H3
InChIKeyIVBLBFUDJVZALT-UHFFFAOYSA-N
XLogP4.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.72
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-pentan-3-ylpyrazol-3-yl)octan-2-one
CID 114976201
1-(1-pentan-3-ylpyrazol-3-yl)decan-2-one
CID 114976149
4-ethoxy-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one
CID 105105618
1-(1-propan-2-ylpyrazol-3-yl)nonan-2-ol
CID 64770989
1-(1-pentan-3-ylpyrazol-3-yl)-5-(propan-2-ylamino)pentan-2-one
CID 116558310
1-(1,3-dioxolan-2-yl)-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one
CID 103543712
1-(4-butylcyclohexyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 114975639
3-ethyl-3-hydroxy-1-(1-propan-2-ylpyrazol-3-yl)pentan-2-one
CID 103447034
N-[(1-propan-2-ylpyrazol-3-yl)methyl]butanamide
CID 171523336
1-(3,4-dimethylphenyl)-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one
CID 64773333
1-pyridin-2-yldecan-2-one
CID 62622628
1-(4-methylcyclohexyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 64772251

Frequently Asked Questions

What is the IUPAC name of 1-(1-propan-2-ylpyrazol-3-yl)undecan-2-one?
The IUPAC name of 1-(1-propan-2-ylpyrazol-3-yl)undecan-2-one (CID 114975653) is 1-(1-propan-2-ylpyrazol-3-yl)undecan-2-one.
What is the SMILES notation for 1-(1-propan-2-ylpyrazol-3-yl)undecan-2-one?
The canonical SMILES for 1-(1-propan-2-ylpyrazol-3-yl)undecan-2-one is CCCCCCCCCC(=O)Cc1ccn(C(C)C)n1.
What is the InChIKey of 1-(1-propan-2-ylpyrazol-3-yl)undecan-2-one?
The InChIKey is IVBLBFUDJVZALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-4-5-6-7-8-9-10-11-17(20)14-16-12-13-19(18-16)15(2)3/h12-13,15H,4-11,14H2,1-3H3.
What are the key properties of 1-(1-propan-2-ylpyrazol-3-yl)undecan-2-one?
1-(1-propan-2-ylpyrazol-3-yl)undecan-2-one has a molecular weight of 278.44 g/mol, XLogP of 4.72, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propan-2-ylpyrazol-3-yl)undecan-2-one is sourced from PubChem (CID 114975653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).