2-(4-pentan-2-ylphenyl)-5-pentyl-1H-pyrazol-3-one

C19H28N2O — CID 20559293

IUPAC2-(4-pentan-2-ylphenyl)-5-pentyl-1H-pyrazol-3-one
SMILESCCCCCc1cc(=O)n(-c2ccc(C(C)CCC)cc2)[nH]1
InChIInChI=1S/C19H28N2O/c1-4-6-7-9-17-14-19(22)21(20-17)18-12-10-16(11-13-18)15(3)8-5-2/h10-15,20H,4-9H2,1-3H3
InChIKeyPOSDMRPUVIJOSL-UHFFFAOYSA-N
MW300.45 g/mol
LogP4.80
Rot. Bonds8

About 2-(4-pentan-2-ylphenyl)-5-pentyl-1H-pyrazol-3-one

2-(4-pentan-2-ylphenyl)-5-pentyl-1H-pyrazol-3-one (PubChem CID 20559293) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is 2-(4-pentan-2-ylphenyl)-5-pentyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-pentan-2-ylphenyl)-5-pentyl-1H-pyrazol-3-one
PubChem CID20559293
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name2-(4-pentan-2-ylphenyl)-5-pentyl-1H-pyrazol-3-one
SMILESCCCCCc1cc(=O)n(-c2ccc(C(C)CCC)cc2)[nH]1
InChIInChI=1S/C19H28N2O/c1-4-6-7-9-17-14-19(22)21(20-17)18-12-10-16(11-13-18)15(3)8-5-2/h10-15,20H,4-9H2,1-3H3
InChIKeyPOSDMRPUVIJOSL-UHFFFAOYSA-N
XLogP4.80
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 22755175
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CID 143286495
5-(3-methyl-2-oxobutyl)-2-phenyl-1H-pyrazol-3-one
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2-[4-(3-aminopyrrolidine-1-carbonyl)phenyl]-5-propyl-1H-pyrazol-3-one;hydrochloride
CID 154907708
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CID 19353579
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Frequently Asked Questions

What is the IUPAC name of 2-(4-pentan-2-ylphenyl)-5-pentyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-pentan-2-ylphenyl)-5-pentyl-1H-pyrazol-3-one (CID 20559293) is 2-(4-pentan-2-ylphenyl)-5-pentyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-pentan-2-ylphenyl)-5-pentyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-pentan-2-ylphenyl)-5-pentyl-1H-pyrazol-3-one is CCCCCc1cc(=O)n(-c2ccc(C(C)CCC)cc2)[nH]1.
What is the InChIKey of 2-(4-pentan-2-ylphenyl)-5-pentyl-1H-pyrazol-3-one?
The InChIKey is POSDMRPUVIJOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O/c1-4-6-7-9-17-14-19(22)21(20-17)18-12-10-16(11-13-18)15(3)8-5-2/h10-15,20H,4-9H2,1-3H3.
What are the key properties of 2-(4-pentan-2-ylphenyl)-5-pentyl-1H-pyrazol-3-one?
2-(4-pentan-2-ylphenyl)-5-pentyl-1H-pyrazol-3-one has a molecular weight of 300.45 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pentan-2-ylphenyl)-5-pentyl-1H-pyrazol-3-one is sourced from PubChem (CID 20559293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).