6-[3,5-dimethyl-1-(3-naphthalen-1-yloxypropyl)pyrazol-4-yl]piperidin-2-one

C23H27N3O2 — CID 139020593

IUPAC6-[3,5-dimethyl-1-(3-naphthalen-1-yloxypropyl)pyrazol-4-yl]piperidin-2-one
SMILESCc1nn(CCCOc2cccc3ccccc23)c(C)c1C1CCCC(=O)N1
InChIInChI=1S/C23H27N3O2/c1-16-23(20-11-6-13-22(27)24-20)17(2)26(25-16)14-7-15-28-21-12-5-9-18-8-3-4-10-19(18)21/h3-5,8-10,12,20H,6-7,11,13-15H2,1-2H3,(H,24,27)
InChIKeyGTSFCUJTYWUFBV-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.46
Rot. Bonds6

About 6-[3,5-dimethyl-1-(3-naphthalen-1-yloxypropyl)pyrazol-4-yl]piperidin-2-one

6-[3,5-dimethyl-1-(3-naphthalen-1-yloxypropyl)pyrazol-4-yl]piperidin-2-one (PubChem CID 139020593) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 6-[3,5-dimethyl-1-(3-naphthalen-1-yloxypropyl)pyrazol-4-yl]piperidin-2-one.

Molecular Properties

Compound Name6-[3,5-dimethyl-1-(3-naphthalen-1-yloxypropyl)pyrazol-4-yl]piperidin-2-one
PubChem CID139020593
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name6-[3,5-dimethyl-1-(3-naphthalen-1-yloxypropyl)pyrazol-4-yl]piperidin-2-one
SMILESCc1nn(CCCOc2cccc3ccccc23)c(C)c1C1CCCC(=O)N1
InChIInChI=1S/C23H27N3O2/c1-16-23(20-11-6-13-22(27)24-20)17(2)26(25-16)14-7-15-28-21-12-5-9-18-8-3-4-10-19(18)21/h3-5,8-10,12,20H,6-7,11,13-15H2,1-2H3,(H,24,27)
InChIKeyGTSFCUJTYWUFBV-UHFFFAOYSA-N
XLogP4.46
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
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 6-[3,5-dimethyl-1-(3-naphthalen-1-yloxypropyl)pyrazol-4-yl]piperidin-2-one?
The IUPAC name of 6-[3,5-dimethyl-1-(3-naphthalen-1-yloxypropyl)pyrazol-4-yl]piperidin-2-one (CID 139020593) is 6-[3,5-dimethyl-1-(3-naphthalen-1-yloxypropyl)pyrazol-4-yl]piperidin-2-one.
What is the SMILES notation for 6-[3,5-dimethyl-1-(3-naphthalen-1-yloxypropyl)pyrazol-4-yl]piperidin-2-one?
The canonical SMILES for 6-[3,5-dimethyl-1-(3-naphthalen-1-yloxypropyl)pyrazol-4-yl]piperidin-2-one is Cc1nn(CCCOc2cccc3ccccc23)c(C)c1C1CCCC(=O)N1.
What is the InChIKey of 6-[3,5-dimethyl-1-(3-naphthalen-1-yloxypropyl)pyrazol-4-yl]piperidin-2-one?
The InChIKey is GTSFCUJTYWUFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-16-23(20-11-6-13-22(27)24-20)17(2)26(25-16)14-7-15-28-21-12-5-9-18-8-3-4-10-19(18)21/h3-5,8-10,12,20H,6-7,11,13-15H2,1-2H3,(H,24,27).
What are the key properties of 6-[3,5-dimethyl-1-(3-naphthalen-1-yloxypropyl)pyrazol-4-yl]piperidin-2-one?
6-[3,5-dimethyl-1-(3-naphthalen-1-yloxypropyl)pyrazol-4-yl]piperidin-2-one has a molecular weight of 377.49 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-dimethyl-1-(3-naphthalen-1-yloxypropyl)pyrazol-4-yl]piperidin-2-one is sourced from PubChem (CID 139020593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).