4-[C-ethyl-N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-2-hexyl-5-methyl-1H-pyrazol-3-one

C28H48N6O2 — CID 136842248

IUPAC4-[C-ethyl-N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-2-hexyl-5-methyl-1H-pyrazol-3-one
SMILESCCCCCCn1[nH]c(C)c(/C(CC)=N/CC/N=C(\CC)c2c(C)[nH]n(CCCCCC)c2=O)c1=O
InChIInChI=1S/C28H48N6O2/c1-7-11-13-15-19-33-27(35)25(21(5)31-33)23(9-3)29-17-18-30-24(10-4)26-22(6)32-34(28(26)36)20-16-14-12-8-2/h31-32H,7-20H2,1-6H3/b29-23+,30-24+
InChIKeyDXJDZAIXBSCSPQ-HCTXVGCHSA-N
MW500.73 g/mol
LogP5.54
Rot. Bonds17

About 4-[C-ethyl-N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-2-hexyl-5-methyl-1H-pyrazol-3-one

4-[C-ethyl-N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-2-hexyl-5-methyl-1H-pyrazol-3-one (PubChem CID 136842248) has the molecular formula C28H48N6O2 and a molecular weight of 500.73 g/mol. Its IUPAC name is 4-[C-ethyl-N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-2-hexyl-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[C-ethyl-N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-2-hexyl-5-methyl-1H-pyrazol-3-one
PubChem CID136842248
Molecular FormulaC28H48N6O2
Molecular Weight500.73 g/mol
Exact Mass500.38
IUPAC Name4-[C-ethyl-N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-2-hexyl-5-methyl-1H-pyrazol-3-one
SMILESCCCCCCn1[nH]c(C)c(/C(CC)=N/CC/N=C(\CC)c2c(C)[nH]n(CCCCCC)c2=O)c1=O
InChIInChI=1S/C28H48N6O2/c1-7-11-13-15-19-33-27(35)25(21(5)31-33)23(9-3)29-17-18-30-24(10-4)26-22(6)32-34(28(26)36)20-16-14-12-8-2/h31-32H,7-20H2,1-6H3/b29-23+,30-24+
InChIKeyDXJDZAIXBSCSPQ-HCTXVGCHSA-N
XLogP5.54
TPSA100.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.73
LogP ≤ 55.54
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 4-[C-ethyl-N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-2-hexyl-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[C-ethyl-N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-2-hexyl-5-methyl-1H-pyrazol-3-one (CID 136842248) is 4-[C-ethyl-N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-2-hexyl-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[C-ethyl-N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-2-hexyl-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[C-ethyl-N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-2-hexyl-5-methyl-1H-pyrazol-3-one is CCCCCCn1[nH]c(C)c(/C(CC)=N/CC/N=C(\CC)c2c(C)[nH]n(CCCCCC)c2=O)c1=O.
What is the InChIKey of 4-[C-ethyl-N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-2-hexyl-5-methyl-1H-pyrazol-3-one?
The InChIKey is DXJDZAIXBSCSPQ-HCTXVGCHSA-N. The full InChI is InChI=1S/C28H48N6O2/c1-7-11-13-15-19-33-27(35)25(21(5)31-33)23(9-3)29-17-18-30-24(10-4)26-22(6)32-34(28(26)36)20-16-14-12-8-2/h31-32H,7-20H2,1-6H3/b29-23+,30-24+.
What are the key properties of 4-[C-ethyl-N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-2-hexyl-5-methyl-1H-pyrazol-3-one?
4-[C-ethyl-N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-2-hexyl-5-methyl-1H-pyrazol-3-one has a molecular weight of 500.73 g/mol, XLogP of 5.54, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-ethyl-N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-2-hexyl-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 136842248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).