2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]propyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one

C27H46N6O2 — CID 136842247

IUPAC2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]propyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
SMILESCCCCCCn1[nH]c(C)c(/C(C)=N/CC(C)/N=C(\C)c2c(C)[nH]n(CCCCCC)c2=O)c1=O
InChIInChI=1S/C27H46N6O2/c1-8-10-12-14-16-32-26(34)24(22(6)30-32)20(4)28-18-19(3)29-21(5)25-23(7)31-33(27(25)35)17-15-13-11-9-2/h19,30-31H,8-18H2,1-7H3/b28-20+,29-21+
InChIKeyAPOVCRNUAOYSCZ-IABPKXMJSA-N
MW486.71 g/mol
LogP5.15
Rot. Bonds15

About 2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]propyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one

2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]propyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 136842247) has the molecular formula C27H46N6O2 and a molecular weight of 486.71 g/mol. Its IUPAC name is 2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]propyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]propyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
PubChem CID136842247
Molecular FormulaC27H46N6O2
Molecular Weight486.71 g/mol
Exact Mass486.37
IUPAC Name2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]propyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
SMILESCCCCCCn1[nH]c(C)c(/C(C)=N/CC(C)/N=C(\C)c2c(C)[nH]n(CCCCCC)c2=O)c1=O
InChIInChI=1S/C27H46N6O2/c1-8-10-12-14-16-32-26(34)24(22(6)30-32)20(4)28-18-19(3)29-21(5)25-23(7)31-33(27(25)35)17-15-13-11-9-2/h19,30-31H,8-18H2,1-7H3/b28-20+,29-21+
InChIKeyAPOVCRNUAOYSCZ-IABPKXMJSA-N
XLogP5.15
TPSA100.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.71
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]propyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]propyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one (CID 136842247) is 2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]propyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]propyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]propyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one is CCCCCCn1[nH]c(C)c(/C(C)=N/CC(C)/N=C(\C)c2c(C)[nH]n(CCCCCC)c2=O)c1=O.
What is the InChIKey of 2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]propyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is APOVCRNUAOYSCZ-IABPKXMJSA-N. The full InChI is InChI=1S/C27H46N6O2/c1-8-10-12-14-16-32-26(34)24(22(6)30-32)20(4)28-18-19(3)29-21(5)25-23(7)31-33(27(25)35)17-15-13-11-9-2/h19,30-31H,8-18H2,1-7H3/b28-20+,29-21+.
What are the key properties of 2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]propyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]propyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 486.71 g/mol, XLogP of 5.15, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]propyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 136842247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).