1-[3-(butylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-4-(3-phenylpropanoyl)pyrazol-3-one

C26H33N3O3 — CID 10812799

IUPAC1-[3-(butylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-4-(3-phenylpropanoyl)pyrazol-3-one
SMILESCCCCNCC(O)Cn1c(C)c(C(=O)CCc2ccccc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C26H33N3O3/c1-3-4-17-27-18-23(30)19-28-20(2)25(24(31)16-15-21-11-7-5-8-12-21)26(32)29(28)22-13-9-6-10-14-22/h5-14,23,27,30H,3-4,15-19H2,1-2H3
InChIKeyOZEXOCILYLUAHK-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.51
Rot. Bonds12

About 1-[3-(butylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-4-(3-phenylpropanoyl)pyrazol-3-one

1-[3-(butylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-4-(3-phenylpropanoyl)pyrazol-3-one (PubChem CID 10812799) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-[3-(butylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-4-(3-phenylpropanoyl)pyrazol-3-one.

Molecular Properties

Compound Name1-[3-(butylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-4-(3-phenylpropanoyl)pyrazol-3-one
PubChem CID10812799
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name1-[3-(butylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-4-(3-phenylpropanoyl)pyrazol-3-one
SMILESCCCCNCC(O)Cn1c(C)c(C(=O)CCc2ccccc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C26H33N3O3/c1-3-4-17-27-18-23(30)19-28-20(2)25(24(31)16-15-21-11-7-5-8-12-21)26(32)29(28)22-13-9-6-10-14-22/h5-14,23,27,30H,3-4,15-19H2,1-2H3
InChIKeyOZEXOCILYLUAHK-UHFFFAOYSA-N
XLogP3.51
TPSA76.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(butylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-4-(3-phenylpropanoyl)pyrazol-3-one?
The IUPAC name of 1-[3-(butylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-4-(3-phenylpropanoyl)pyrazol-3-one (CID 10812799) is 1-[3-(butylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-4-(3-phenylpropanoyl)pyrazol-3-one.
What is the SMILES notation for 1-[3-(butylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-4-(3-phenylpropanoyl)pyrazol-3-one?
The canonical SMILES for 1-[3-(butylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-4-(3-phenylpropanoyl)pyrazol-3-one is CCCCNCC(O)Cn1c(C)c(C(=O)CCc2ccccc2)c(=O)n1-c1ccccc1.
What is the InChIKey of 1-[3-(butylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-4-(3-phenylpropanoyl)pyrazol-3-one?
The InChIKey is OZEXOCILYLUAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-3-4-17-27-18-23(30)19-28-20(2)25(24(31)16-15-21-11-7-5-8-12-21)26(32)29(28)22-13-9-6-10-14-22/h5-14,23,27,30H,3-4,15-19H2,1-2H3.
What are the key properties of 1-[3-(butylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-4-(3-phenylpropanoyl)pyrazol-3-one?
1-[3-(butylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-4-(3-phenylpropanoyl)pyrazol-3-one has a molecular weight of 435.57 g/mol, XLogP of 3.51, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(butylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-4-(3-phenylpropanoyl)pyrazol-3-one is sourced from PubChem (CID 10812799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).