1-(1,3-diethylpyrazol-5-yl)heptan-2-one

C14H24N2O — CID 115778877

IUPAC1-(1,3-diethylpyrazol-5-yl)heptan-2-one
SMILESCCCCCC(=O)Cc1cc(CC)nn1CC
InChIInChI=1S/C14H24N2O/c1-4-7-8-9-14(17)11-13-10-12(5-2)15-16(13)6-3/h10H,4-9,11H2,1-3H3
InChIKeyQKEGTOOQCMPNDU-UHFFFAOYSA-N
MW236.36 g/mol
LogP3.16
Rot. Bonds8

About 1-(1,3-diethylpyrazol-5-yl)heptan-2-one

1-(1,3-diethylpyrazol-5-yl)heptan-2-one (PubChem CID 115778877) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 1-(1,3-diethylpyrazol-5-yl)heptan-2-one.

Molecular Properties

Compound Name1-(1,3-diethylpyrazol-5-yl)heptan-2-one
PubChem CID115778877
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name1-(1,3-diethylpyrazol-5-yl)heptan-2-one
SMILESCCCCCC(=O)Cc1cc(CC)nn1CC
InChIInChI=1S/C14H24N2O/c1-4-7-8-9-14(17)11-13-10-12(5-2)15-16(13)6-3/h10H,4-9,11H2,1-3H3
InChIKeyQKEGTOOQCMPNDU-UHFFFAOYSA-N
XLogP3.16
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 53.16
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

2-methyl-4H-pyrazolo[1,5-a]pyridine-5,7-dione
CID 354024
4-(3,5-Dimethyl-1h-pyrazol-1-yl)butan-2-one
CID 14400301
1-[1-(propan-2-yl)-1H-pyrazol-3-yl]propan-2-one
CID 64773329
1-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-one
CID 57742251
1-[5-Ethyl-3-(fluoromethyl)pyrazol-1-yl]propan-2-one
CID 118444805
1-[3-(Fluoromethyl)-1-methylpyrazol-5-yl]propan-2-one
CID 118444806
1-(1,5-Dimethylpyrazol-3-yl)-1,1-difluoropropan-2-one
CID 123820843
1-[1-Methyl-5-(trifluoromethyl)pyrazol-3-yl]propan-2-one
CID 157299865
(3S)-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one
CID 168906940
4-[1-Cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one
CID 168906990
(3R)-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one
CID 168906997
4-[1-Ethyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one
CID 168907004

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-diethylpyrazol-5-yl)heptan-2-one?
The IUPAC name of 1-(1,3-diethylpyrazol-5-yl)heptan-2-one (CID 115778877) is 1-(1,3-diethylpyrazol-5-yl)heptan-2-one.
What is the SMILES notation for 1-(1,3-diethylpyrazol-5-yl)heptan-2-one?
The canonical SMILES for 1-(1,3-diethylpyrazol-5-yl)heptan-2-one is CCCCCC(=O)Cc1cc(CC)nn1CC.
What is the InChIKey of 1-(1,3-diethylpyrazol-5-yl)heptan-2-one?
The InChIKey is QKEGTOOQCMPNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c1-4-7-8-9-14(17)11-13-10-12(5-2)15-16(13)6-3/h10H,4-9,11H2,1-3H3.
What are the key properties of 1-(1,3-diethylpyrazol-5-yl)heptan-2-one?
1-(1,3-diethylpyrazol-5-yl)heptan-2-one has a molecular weight of 236.36 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-diethylpyrazol-5-yl)heptan-2-one is sourced from PubChem (CID 115778877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).