2-hexyl-4-[N-[6-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]hexyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one

C30H52N6O2 — CID 136650454

IUPAC2-hexyl-4-[N-[6-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]hexyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
SMILESCCCCCCn1[nH]c(C)c(/C(C)=N/CCCCCC/N=C(\C)c2c(C)[nH]n(CCCCCC)c2=O)c1=O
InChIInChI=1S/C30H52N6O2/c1-7-9-11-17-21-35-29(37)27(25(5)33-35)23(3)31-19-15-13-14-16-20-32-24(4)28-26(6)34-36(30(28)38)22-18-12-10-8-2/h33-34H,7-22H2,1-6H3/b31-23+,32-24+
InChIKeyKNYMKFZCFGHGPM-QBRCKEFASA-N
MW528.79 g/mol
LogP6.32
Rot. Bonds19

About 2-hexyl-4-[N-[6-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]hexyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one

2-hexyl-4-[N-[6-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]hexyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 136650454) has the molecular formula C30H52N6O2 and a molecular weight of 528.79 g/mol. Its IUPAC name is 2-hexyl-4-[N-[6-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]hexyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-hexyl-4-[N-[6-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]hexyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
PubChem CID136650454
Molecular FormulaC30H52N6O2
Molecular Weight528.79 g/mol
Exact Mass528.42
IUPAC Name2-hexyl-4-[N-[6-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]hexyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
SMILESCCCCCCn1[nH]c(C)c(/C(C)=N/CCCCCC/N=C(\C)c2c(C)[nH]n(CCCCCC)c2=O)c1=O
InChIInChI=1S/C30H52N6O2/c1-7-9-11-17-21-35-29(37)27(25(5)33-35)23(3)31-19-15-13-14-16-20-32-24(4)28-26(6)34-36(30(28)38)22-18-12-10-8-2/h33-34H,7-22H2,1-6H3/b31-23+,32-24+
InChIKeyKNYMKFZCFGHGPM-QBRCKEFASA-N
XLogP6.32
TPSA100.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.79
LogP ≤ 56.32
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-[6-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]hexyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one with MolForge

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Related Compounds

2-hexyl-4-[(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)methyl]-5-methyl-1H-pyrazol-3-one
CID 15358350
4-butyl-2,5-diethyl-1H-pyrazol-3-one;4-butyl-5-ethyl-2-propyl-1H-pyrazol-3-one
CID 156400516
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
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-[6-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]hexyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-hexyl-4-[N-[6-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]hexyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one (CID 136650454) is 2-hexyl-4-[N-[6-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]hexyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-hexyl-4-[N-[6-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]hexyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-hexyl-4-[N-[6-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]hexyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one is CCCCCCn1[nH]c(C)c(/C(C)=N/CCCCCC/N=C(\C)c2c(C)[nH]n(CCCCCC)c2=O)c1=O.
What is the InChIKey of 2-hexyl-4-[N-[6-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]hexyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is KNYMKFZCFGHGPM-QBRCKEFASA-N. The full InChI is InChI=1S/C30H52N6O2/c1-7-9-11-17-21-35-29(37)27(25(5)33-35)23(3)31-19-15-13-14-16-20-32-24(4)28-26(6)34-36(30(28)38)22-18-12-10-8-2/h33-34H,7-22H2,1-6H3/b31-23+,32-24+.
What are the key properties of 2-hexyl-4-[N-[6-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]hexyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
2-hexyl-4-[N-[6-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]hexyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 528.79 g/mol, XLogP of 6.32, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-4-[N-[6-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]hexyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 136650454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).