2-hexyl-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one

C14H25N3O2 — CID 135800558

IUPAC2-hexyl-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
SMILESCCCCCCn1[nH]c(C)c(/C(C)=N/CCO)c1=O
InChIInChI=1S/C14H25N3O2/c1-4-5-6-7-9-17-14(19)13(12(3)16-17)11(2)15-8-10-18/h16,18H,4-10H2,1-3H3/b15-11+
InChIKeyHERACFISDIJFHI-RVDMUPIBSA-N
MW267.37 g/mol
LogP1.87
Rot. Bonds8

About 2-hexyl-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one

2-hexyl-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 135800558) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-hexyl-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-hexyl-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
PubChem CID135800558
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name2-hexyl-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
SMILESCCCCCCn1[nH]c(C)c(/C(C)=N/CCO)c1=O
InChIInChI=1S/C14H25N3O2/c1-4-5-6-7-9-17-14(19)13(12(3)16-17)11(2)15-8-10-18/h16,18H,4-10H2,1-3H3/b15-11+
InChIKeyHERACFISDIJFHI-RVDMUPIBSA-N
XLogP1.87
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hydroxyethyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-hexyl-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one (CID 135800558) is 2-hexyl-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-hexyl-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-hexyl-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one is CCCCCCn1[nH]c(C)c(/C(C)=N/CCO)c1=O.
What is the InChIKey of 2-hexyl-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is HERACFISDIJFHI-RVDMUPIBSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-4-5-6-7-9-17-14(19)13(12(3)16-17)11(2)15-8-10-18/h16,18H,4-10H2,1-3H3/b15-11+.
What are the key properties of 2-hexyl-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
2-hexyl-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 267.37 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135800558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).