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

C26H33N3O3 — CID 10550864

IUPAC1-[3-(tert-butylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-4-(3-phenylpropanoyl)pyrazol-3-one
SMILESCc1c(C(=O)CCc2ccccc2)c(=O)n(-c2ccccc2)n1CC(O)CNC(C)(C)C
InChIInChI=1S/C26H33N3O3/c1-19-24(23(31)16-15-20-11-7-5-8-12-20)25(32)29(21-13-9-6-10-14-21)28(19)18-22(30)17-27-26(2,3)4/h5-14,22,27,30H,15-18H2,1-4H3
InChIKeyKUSGGGSLNMFDSU-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.51
Rot. Bonds9

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

1-[3-(tert-butylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-4-(3-phenylpropanoyl)pyrazol-3-one (PubChem CID 10550864) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-[3-(tert-butylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-4-(3-phenylpropanoyl)pyrazol-3-one.

Molecular Properties

Compound Name1-[3-(tert-butylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-4-(3-phenylpropanoyl)pyrazol-3-one
PubChem CID10550864
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name1-[3-(tert-butylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-4-(3-phenylpropanoyl)pyrazol-3-one
SMILESCc1c(C(=O)CCc2ccccc2)c(=O)n(-c2ccccc2)n1CC(O)CNC(C)(C)C
InChIInChI=1S/C26H33N3O3/c1-19-24(23(31)16-15-20-11-7-5-8-12-20)25(32)29(21-13-9-6-10-14-21)28(19)18-22(30)17-27-26(2,3)4/h5-14,22,27,30H,15-18H2,1-4H3
InChIKeyKUSGGGSLNMFDSU-UHFFFAOYSA-N
XLogP3.51
TPSA76.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(tert-butylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-4-(3-phenylpropanoyl)pyrazol-3-one?
The IUPAC name of 1-[3-(tert-butylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-4-(3-phenylpropanoyl)pyrazol-3-one (CID 10550864) is 1-[3-(tert-butylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-4-(3-phenylpropanoyl)pyrazol-3-one.
What is the SMILES notation for 1-[3-(tert-butylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-4-(3-phenylpropanoyl)pyrazol-3-one?
The canonical SMILES for 1-[3-(tert-butylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-4-(3-phenylpropanoyl)pyrazol-3-one is Cc1c(C(=O)CCc2ccccc2)c(=O)n(-c2ccccc2)n1CC(O)CNC(C)(C)C.
What is the InChIKey of 1-[3-(tert-butylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-4-(3-phenylpropanoyl)pyrazol-3-one?
The InChIKey is KUSGGGSLNMFDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-19-24(23(31)16-15-20-11-7-5-8-12-20)25(32)29(21-13-9-6-10-14-21)28(19)18-22(30)17-27-26(2,3)4/h5-14,22,27,30H,15-18H2,1-4H3.
What are the key properties of 1-[3-(tert-butylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-4-(3-phenylpropanoyl)pyrazol-3-one?
1-[3-(tert-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, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(tert-butylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-4-(3-phenylpropanoyl)pyrazol-3-one is sourced from PubChem (CID 10550864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).