2-hexyl-4-[(1-hexyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-(4-methoxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one

C28H42N4O3 — CID 24844366

IUPAC2-hexyl-4-[(1-hexyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-(4-methoxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one
SMILESCCCCCCN1N=C(C)C(C(c2ccc(OC)cc2)C2C(=O)N(CCCCCC)N=C2C)C1=O
InChIInChI=1S/C28H42N4O3/c1-6-8-10-12-18-31-27(33)24(20(3)29-31)26(22-14-16-23(35-5)17-15-22)25-21(4)30-32(28(25)34)19-13-11-9-7-2/h14-17,24-26H,6-13,18-19H2,1-5H3
InChIKeyAGNIVKWBZAYVAQ-UHFFFAOYSA-N
MW482.67 g/mol
LogP5.61
Rot. Bonds14

About 2-hexyl-4-[(1-hexyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-(4-methoxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one

2-hexyl-4-[(1-hexyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-(4-methoxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one (PubChem CID 24844366) has the molecular formula C28H42N4O3 and a molecular weight of 482.67 g/mol. Its IUPAC name is 2-hexyl-4-[(1-hexyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-(4-methoxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-hexyl-4-[(1-hexyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-(4-methoxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one
PubChem CID24844366
Molecular FormulaC28H42N4O3
Molecular Weight482.67 g/mol
Exact Mass482.33
IUPAC Name2-hexyl-4-[(1-hexyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-(4-methoxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one
SMILESCCCCCCN1N=C(C)C(C(c2ccc(OC)cc2)C2C(=O)N(CCCCCC)N=C2C)C1=O
InChIInChI=1S/C28H42N4O3/c1-6-8-10-12-18-31-27(33)24(20(3)29-31)26(22-14-16-23(35-5)17-15-22)25-21(4)30-32(28(25)34)19-13-11-9-7-2/h14-17,24-26H,6-13,18-19H2,1-5H3
InChIKeyAGNIVKWBZAYVAQ-UHFFFAOYSA-N
XLogP5.61
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 98057676
5-ethyl-4-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(4-pentoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one
CID 139839352
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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-4-[(1-hexyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-(4-methoxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-hexyl-4-[(1-hexyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-(4-methoxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one (CID 24844366) is 2-hexyl-4-[(1-hexyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-(4-methoxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-hexyl-4-[(1-hexyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-(4-methoxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-hexyl-4-[(1-hexyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-(4-methoxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one is CCCCCCN1N=C(C)C(C(c2ccc(OC)cc2)C2C(=O)N(CCCCCC)N=C2C)C1=O.
What is the InChIKey of 2-hexyl-4-[(1-hexyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-(4-methoxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one?
The InChIKey is AGNIVKWBZAYVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O3/c1-6-8-10-12-18-31-27(33)24(20(3)29-31)26(22-14-16-23(35-5)17-15-22)25-21(4)30-32(28(25)34)19-13-11-9-7-2/h14-17,24-26H,6-13,18-19H2,1-5H3.
What are the key properties of 2-hexyl-4-[(1-hexyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-(4-methoxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one?
2-hexyl-4-[(1-hexyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-(4-methoxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 482.67 g/mol, XLogP of 5.61, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-4-[(1-hexyl-3-methyl-5-oxo-4H-pyrazol-4-yl)-(4-methoxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 24844366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).