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

C26H44N6O2 — CID 135477823

IUPAC2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
SMILESCCCCCCn1[nH]c(C)c(/C(C)=N/CC/N=C(\C)c2c(C)[nH]n(CCCCCC)c2=O)c1=O
InChIInChI=1S/C26H44N6O2/c1-7-9-11-13-17-31-25(33)23(21(5)29-31)19(3)27-15-16-28-20(4)24-22(6)30-32(26(24)34)18-14-12-10-8-2/h29-30H,7-18H2,1-6H3/b27-19+,28-20+
InChIKeyRIVSLYVVQGQODL-MKYUKRCKSA-N
MW472.68 g/mol
LogP4.76
Rot. Bonds15

About 2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]ethyl]-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]ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 135477823) has the molecular formula C26H44N6O2 and a molecular weight of 472.68 g/mol. Its IUPAC name is 2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]ethyl]-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]ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
PubChem CID135477823
Molecular FormulaC26H44N6O2
Molecular Weight472.68 g/mol
Exact Mass472.35
IUPAC Name2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
SMILESCCCCCCn1[nH]c(C)c(/C(C)=N/CC/N=C(\C)c2c(C)[nH]n(CCCCCC)c2=O)c1=O
InChIInChI=1S/C26H44N6O2/c1-7-9-11-13-17-31-25(33)23(21(5)29-31)19(3)27-15-16-28-20(4)24-22(6)30-32(26(24)34)18-14-12-10-8-2/h29-30H,7-18H2,1-6H3/b27-19+,28-20+
InChIKeyRIVSLYVVQGQODL-MKYUKRCKSA-N
XLogP4.76
TPSA100.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.68
LogP ≤ 54.76
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'}

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

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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-butyl-2,5-diethyl-1H-pyrazol-3-one;4-butyl-5-ethyl-2-propyl-1H-pyrazol-3-one
CID 156400516
azanylidynemanganese;2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 135723054
2-hexyl-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 135800558
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
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

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]ethyl]-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]ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one (CID 135477823) is 2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]ethyl]-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]ethyl]-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]ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one is CCCCCCn1[nH]c(C)c(/C(C)=N/CC/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]ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is RIVSLYVVQGQODL-MKYUKRCKSA-N. The full InChI is InChI=1S/C26H44N6O2/c1-7-9-11-13-17-31-25(33)23(21(5)29-31)19(3)27-15-16-28-20(4)24-22(6)30-32(26(24)34)18-14-12-10-8-2/h29-30H,7-18H2,1-6H3/b27-19+,28-20+.
What are the key properties of 2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]ethyl]-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]ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 472.68 g/mol, XLogP of 4.76, 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]ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135477823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).