2-hexyl-4-[(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)methyl]-5-methyl-1H-pyrazol-3-one

C21H36N4O2 — CID 15358350

IUPAC2-hexyl-4-[(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)methyl]-5-methyl-1H-pyrazol-3-one
SMILESCCCCCCn1[nH]c(C)c(Cc2c(C)[nH]n(CCCCCC)c2=O)c1=O
InChIInChI=1S/C21H36N4O2/c1-5-7-9-11-13-24-20(26)18(16(3)22-24)15-19-17(4)23-25(21(19)27)14-12-10-8-6-2/h22-23H,5-15H2,1-4H3
InChIKeyXFPOWTYWYIRUIP-UHFFFAOYSA-N
MW376.55 g/mol
LogP4.03
Rot. Bonds12

About 2-hexyl-4-[(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)methyl]-5-methyl-1H-pyrazol-3-one

2-hexyl-4-[(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)methyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 15358350) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 2-hexyl-4-[(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)methyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-hexyl-4-[(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)methyl]-5-methyl-1H-pyrazol-3-one
PubChem CID15358350
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name2-hexyl-4-[(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)methyl]-5-methyl-1H-pyrazol-3-one
SMILESCCCCCCn1[nH]c(C)c(Cc2c(C)[nH]n(CCCCCC)c2=O)c1=O
InChIInChI=1S/C21H36N4O2/c1-5-7-9-11-13-24-20(26)18(16(3)22-24)15-19-17(4)23-25(21(19)27)14-12-10-8-6-2/h22-23H,5-15H2,1-4H3
InChIKeyXFPOWTYWYIRUIP-UHFFFAOYSA-N
XLogP4.03
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis{1-[1-(n-hexyl)-3-methyl-5-oxo-2-pyrazolin-4-ylidene]ethyl}hexane-1,6-diamine
CID 136650454
4-methyl-2-octyl-5-pentyl-1H-pyrazol-3-one
CID 60065241
2-ethyl-5-methyl-4-propyl-1H-pyrazol-3-one
CID 70463998
5-methyl-2,4-dipentyl-1H-pyrazol-3-one
CID 70541585
2,6-Dibutyl-1,4,5,8-tetrahydropyrazolo[3,4-f]indazole-3,7-dione
CID 118311256
2,6-Bis(2-methylpropyl)-1,4,5,8-tetrahydropyrazolo[3,4-f]indazole-3,7-dione
CID 118311267
2,6-Diethyl-1,4,5,8-tetrahydropyrazolo[3,4-f]indazole-3,7-dione
CID 118311270
2-Cyclohexyl-4-[(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,5-dimethylpyrazol-3-one
CID 140451645
2-ethyl-4-[(2-ethyl-5-methyl-3-oxo-1H-pyrazol-4-yl)methyl]-5-methyl-1H-pyrazol-3-one
CID 154665018
4-butyl-5-methyl-2-(2-methylpropyl)-1H-pyrazol-3-one
CID 156397040
4-(2-methylpropyl)-2,5-dipropyl-1H-pyrazol-3-one
CID 156397050
4-(2-methylpropyl)-5-propan-2-yl-2-propyl-1H-pyrazol-3-one
CID 156397112

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-4-[(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)methyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-hexyl-4-[(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)methyl]-5-methyl-1H-pyrazol-3-one (CID 15358350) is 2-hexyl-4-[(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)methyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-hexyl-4-[(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)methyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-hexyl-4-[(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)methyl]-5-methyl-1H-pyrazol-3-one is CCCCCCn1[nH]c(C)c(Cc2c(C)[nH]n(CCCCCC)c2=O)c1=O.
What is the InChIKey of 2-hexyl-4-[(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)methyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is XFPOWTYWYIRUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-5-7-9-11-13-24-20(26)18(16(3)22-24)15-19-17(4)23-25(21(19)27)14-12-10-8-6-2/h22-23H,5-15H2,1-4H3.
What are the key properties of 2-hexyl-4-[(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)methyl]-5-methyl-1H-pyrazol-3-one?
2-hexyl-4-[(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)methyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 376.55 g/mol, XLogP of 4.03, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-4-[(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)methyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 15358350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).