1-(1-phenylpyrazol-4-yl)heptan-1-one

C16H20N2O — CID 114752131

IUPAC1-(1-phenylpyrazol-4-yl)heptan-1-one
SMILESCCCCCCC(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H20N2O/c1-2-3-4-8-11-16(19)14-12-17-18(13-14)15-9-6-5-7-10-15/h5-7,9-10,12-13H,2-4,8,11H2,1H3
InChIKeyVWQDNNOXSGMKAF-UHFFFAOYSA-N
MW256.35 g/mol
LogP4.03
Rot. Bonds7

About 1-(1-phenylpyrazol-4-yl)heptan-1-one

1-(1-phenylpyrazol-4-yl)heptan-1-one (PubChem CID 114752131) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-(1-phenylpyrazol-4-yl)heptan-1-one.

Molecular Properties

Compound Name1-(1-phenylpyrazol-4-yl)heptan-1-one
PubChem CID114752131
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name1-(1-phenylpyrazol-4-yl)heptan-1-one
SMILESCCCCCCC(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H20N2O/c1-2-3-4-8-11-16(19)14-12-17-18(13-14)15-9-6-5-7-10-15/h5-7,9-10,12-13H,2-4,8,11H2,1H3
InChIKeyVWQDNNOXSGMKAF-UHFFFAOYSA-N
XLogP4.03
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 54.03
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-phenylpyrazol-4-yl)butan-1-one
CID 43161927
1-phenylheptadecan-1-one
CID 577626
2-ethyl-1-(1-phenylpyrazol-4-yl)hexan-1-one
CID 43161930
3-cyclopropyl-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 105107919
1-[1-[4-iodo-6-(4-octanoylpyrazol-1-yl)-2-pyridinyl]pyrazol-4-yl]octan-1-one
CID 57381610
N-[(1-phenylpyrazol-4-yl)methylideneamino]octanamide
CID 5101111
1-(1-propylpyrazol-4-yl)hexan-1-one
CID 114963851
1-phenylpyrazole-4-carbonyl iodide
CID 130257311
2-(4-iodophenyl)-1-(1-phenylpyrazol-4-yl)ethanone
CID 105103146
1-(4-butylphenyl)pyrazole-4-carboxylic acid
CID 82365506
2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 14590777
4-[methyl-(1-phenylpyrazole-4-carbonyl)amino]butanoic acid
CID 43090429

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylpyrazol-4-yl)heptan-1-one?
The IUPAC name of 1-(1-phenylpyrazol-4-yl)heptan-1-one (CID 114752131) is 1-(1-phenylpyrazol-4-yl)heptan-1-one.
What is the SMILES notation for 1-(1-phenylpyrazol-4-yl)heptan-1-one?
The canonical SMILES for 1-(1-phenylpyrazol-4-yl)heptan-1-one is CCCCCCC(=O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 1-(1-phenylpyrazol-4-yl)heptan-1-one?
The InChIKey is VWQDNNOXSGMKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-2-3-4-8-11-16(19)14-12-17-18(13-14)15-9-6-5-7-10-15/h5-7,9-10,12-13H,2-4,8,11H2,1H3.
What are the key properties of 1-(1-phenylpyrazol-4-yl)heptan-1-one?
1-(1-phenylpyrazol-4-yl)heptan-1-one has a molecular weight of 256.35 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylpyrazol-4-yl)heptan-1-one is sourced from PubChem (CID 114752131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).