4-[1-(3-oxo-1,2-dihydropyrazol-4-yl)octyl]-1,2-dihydropyrazol-3-one

C14H22N4O2 — CID 14390067

IUPAC4-[1-(3-oxo-1,2-dihydropyrazol-4-yl)octyl]-1,2-dihydropyrazol-3-one
SMILESCCCCCCCC(c1c[nH][nH]c1=O)c1c[nH][nH]c1=O
InChIInChI=1S/C14H22N4O2/c1-2-3-4-5-6-7-10(11-8-15-17-13(11)19)12-9-16-18-14(12)20/h8-10H,2-7H2,1H3,(H2,15,17,19)(H2,16,18,20)
InChIKeyHQMAOHJYWZFDFW-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.21
Rot. Bonds8

About 4-[1-(3-oxo-1,2-dihydropyrazol-4-yl)octyl]-1,2-dihydropyrazol-3-one

4-[1-(3-oxo-1,2-dihydropyrazol-4-yl)octyl]-1,2-dihydropyrazol-3-one (PubChem CID 14390067) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 4-[1-(3-oxo-1,2-dihydropyrazol-4-yl)octyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[1-(3-oxo-1,2-dihydropyrazol-4-yl)octyl]-1,2-dihydropyrazol-3-one
PubChem CID14390067
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name4-[1-(3-oxo-1,2-dihydropyrazol-4-yl)octyl]-1,2-dihydropyrazol-3-one
SMILESCCCCCCCC(c1c[nH][nH]c1=O)c1c[nH][nH]c1=O
InChIInChI=1S/C14H22N4O2/c1-2-3-4-5-6-7-10(11-8-15-17-13(11)19)12-9-16-18-14(12)20/h8-10H,2-7H2,1H3,(H2,15,17,19)(H2,16,18,20)
InChIKeyHQMAOHJYWZFDFW-UHFFFAOYSA-N
XLogP2.21
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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5-[1-(2,3-dihydro-1H-pyrrol-5-yl)decyl]-2,3-dihydro-1H-pyrrole
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2-[1-(2-hydroxy-3-methylphenyl)undecyl]-6-methylphenol
CID 135345596
3-fluoro-5-octan-2-yl-1H-pyridin-4-one
CID 146507315
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2,3-di(icosyl)butanedioic acid
CID 140519407
2-methylsulfonyloctane
CID 121274607
CID 87974912
CID 87974912
azane;1-phenyltridecane-1-sulfonic acid
CID 173413333
5-(1-hydroxyhexyl)-2,3-dimethyl-1H-pyridin-4-one
CID 159429240
5-dodecan-5-yl-1H-pyridin-2-one
CID 155069588

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-oxo-1,2-dihydropyrazol-4-yl)octyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[1-(3-oxo-1,2-dihydropyrazol-4-yl)octyl]-1,2-dihydropyrazol-3-one (CID 14390067) is 4-[1-(3-oxo-1,2-dihydropyrazol-4-yl)octyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[1-(3-oxo-1,2-dihydropyrazol-4-yl)octyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[1-(3-oxo-1,2-dihydropyrazol-4-yl)octyl]-1,2-dihydropyrazol-3-one is CCCCCCCC(c1c[nH][nH]c1=O)c1c[nH][nH]c1=O.
What is the InChIKey of 4-[1-(3-oxo-1,2-dihydropyrazol-4-yl)octyl]-1,2-dihydropyrazol-3-one?
The InChIKey is HQMAOHJYWZFDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-2-3-4-5-6-7-10(11-8-15-17-13(11)19)12-9-16-18-14(12)20/h8-10H,2-7H2,1H3,(H2,15,17,19)(H2,16,18,20).
What are the key properties of 4-[1-(3-oxo-1,2-dihydropyrazol-4-yl)octyl]-1,2-dihydropyrazol-3-one?
4-[1-(3-oxo-1,2-dihydropyrazol-4-yl)octyl]-1,2-dihydropyrazol-3-one has a molecular weight of 278.36 g/mol, XLogP of 2.21, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-oxo-1,2-dihydropyrazol-4-yl)octyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 14390067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).