7-(1-methylpyrazol-4-yl)heptan-3-one

C11H18N2O — CID 103015822

IUPAC7-(1-methylpyrazol-4-yl)heptan-3-one
SMILESCCC(=O)CCCCc1cnn(C)c1
InChIInChI=1S/C11H18N2O/c1-3-11(14)7-5-4-6-10-8-12-13(2)9-10/h8-9H,3-7H2,1-2H3
InChIKeyXIWOQZMSRJJOEE-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.11
Rot. Bonds6

About 7-(1-methylpyrazol-4-yl)heptan-3-one

7-(1-methylpyrazol-4-yl)heptan-3-one (PubChem CID 103015822) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 7-(1-methylpyrazol-4-yl)heptan-3-one.

Molecular Properties

Compound Name7-(1-methylpyrazol-4-yl)heptan-3-one
PubChem CID103015822
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name7-(1-methylpyrazol-4-yl)heptan-3-one
SMILESCCC(=O)CCCCc1cnn(C)c1
InChIInChI=1S/C11H18N2O/c1-3-11(14)7-5-4-6-10-8-12-13(2)9-10/h8-9H,3-7H2,1-2H3
InChIKeyXIWOQZMSRJJOEE-UHFFFAOYSA-N
XLogP2.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.11
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

6-(1-ethylpyrazol-4-yl)hexan-3-one
CID 64521135
8-amino-1-(1-methylpyrazol-4-yl)octan-3-one
CID 103023487
2,2-dimethyl-6-(1-methylpyrazol-4-yl)hexan-3-one
CID 64505015
7-amino-1-(1-methylpyrazol-4-yl)octan-3-one
CID 103024124
5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one
CID 103007465
4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one
CID 62126204
1,1,1-trifluoro-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103007322
1-(1-methylpyrazol-4-yl)-5-propoxypentan-3-one
CID 103024051
3-(1-methylpyrazol-4-yl)propan-1-amine
CID 47003365
1-methyl-4-propylpyrazole;propane
CID 155742221
2-(1-methylpyrazol-4-yl)ethanol
CID 17028076
2-methyl-5-(1-methylpyrazol-4-yl)pentan-2-ol
CID 164967779

Frequently Asked Questions

What is the IUPAC name of 7-(1-methylpyrazol-4-yl)heptan-3-one?
The IUPAC name of 7-(1-methylpyrazol-4-yl)heptan-3-one (CID 103015822) is 7-(1-methylpyrazol-4-yl)heptan-3-one.
What is the SMILES notation for 7-(1-methylpyrazol-4-yl)heptan-3-one?
The canonical SMILES for 7-(1-methylpyrazol-4-yl)heptan-3-one is CCC(=O)CCCCc1cnn(C)c1.
What is the InChIKey of 7-(1-methylpyrazol-4-yl)heptan-3-one?
The InChIKey is XIWOQZMSRJJOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-3-11(14)7-5-4-6-10-8-12-13(2)9-10/h8-9H,3-7H2,1-2H3.
What are the key properties of 7-(1-methylpyrazol-4-yl)heptan-3-one?
7-(1-methylpyrazol-4-yl)heptan-3-one has a molecular weight of 194.28 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methylpyrazol-4-yl)heptan-3-one is sourced from PubChem (CID 103015822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).