2-[2-(3-methoxypropyl)pyrazol-3-yl]cycloheptan-1-one

C14H22N2O2 — CID 114278044

IUPAC2-[2-(3-methoxypropyl)pyrazol-3-yl]cycloheptan-1-one
SMILESCOCCCn1nccc1C1CCCCCC1=O
InChIInChI=1S/C14H22N2O2/c1-18-11-5-10-16-13(8-9-15-16)12-6-3-2-4-7-14(12)17/h8-9,12H,2-7,10-11H2,1H3
InChIKeySYYSIIIKDZESCI-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.54
Rot. Bonds5

About 2-[2-(3-methoxypropyl)pyrazol-3-yl]cycloheptan-1-one

2-[2-(3-methoxypropyl)pyrazol-3-yl]cycloheptan-1-one (PubChem CID 114278044) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-[2-(3-methoxypropyl)pyrazol-3-yl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[2-(3-methoxypropyl)pyrazol-3-yl]cycloheptan-1-one
PubChem CID114278044
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name2-[2-(3-methoxypropyl)pyrazol-3-yl]cycloheptan-1-one
SMILESCOCCCn1nccc1C1CCCCCC1=O
InChIInChI=1S/C14H22N2O2/c1-18-11-5-10-16-13(8-9-15-16)12-6-3-2-4-7-14(12)17/h8-9,12H,2-7,10-11H2,1H3
InChIKeySYYSIIIKDZESCI-UHFFFAOYSA-N
XLogP2.54
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxypropyl)pyrazol-3-yl]cycloheptan-1-one?
The IUPAC name of 2-[2-(3-methoxypropyl)pyrazol-3-yl]cycloheptan-1-one (CID 114278044) is 2-[2-(3-methoxypropyl)pyrazol-3-yl]cycloheptan-1-one.
What is the SMILES notation for 2-[2-(3-methoxypropyl)pyrazol-3-yl]cycloheptan-1-one?
The canonical SMILES for 2-[2-(3-methoxypropyl)pyrazol-3-yl]cycloheptan-1-one is COCCCn1nccc1C1CCCCCC1=O.
What is the InChIKey of 2-[2-(3-methoxypropyl)pyrazol-3-yl]cycloheptan-1-one?
The InChIKey is SYYSIIIKDZESCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-18-11-5-10-16-13(8-9-15-16)12-6-3-2-4-7-14(12)17/h8-9,12H,2-7,10-11H2,1H3.
What are the key properties of 2-[2-(3-methoxypropyl)pyrazol-3-yl]cycloheptan-1-one?
2-[2-(3-methoxypropyl)pyrazol-3-yl]cycloheptan-1-one has a molecular weight of 250.34 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxypropyl)pyrazol-3-yl]cycloheptan-1-one is sourced from PubChem (CID 114278044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).