3-[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3-hydroxy-1-(3-methylbutyl)indol-2-one

C24H28N4O2 — CID 4624605

IUPAC3-[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3-hydroxy-1-(3-methylbutyl)indol-2-one
SMILESCc1ccc(-n2nc(C)c(C3(O)C(=O)N(CCC(C)C)c4ccccc43)c2N)cc1
InChIInChI=1S/C24H28N4O2/c1-15(2)13-14-27-20-8-6-5-7-19(20)24(30,23(27)29)21-17(4)26-28(22(21)25)18-11-9-16(3)10-12-18/h5-12,15,30H,13-14,25H2,1-4H3
InChIKeyIBAFUAISWLEYLB-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.70
Rot. Bonds5

About 3-[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3-hydroxy-1-(3-methylbutyl)indol-2-one

3-[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3-hydroxy-1-(3-methylbutyl)indol-2-one (PubChem CID 4624605) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3-hydroxy-1-(3-methylbutyl)indol-2-one.

Molecular Properties

Compound Name3-[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3-hydroxy-1-(3-methylbutyl)indol-2-one
PubChem CID4624605
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name3-[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3-hydroxy-1-(3-methylbutyl)indol-2-one
SMILESCc1ccc(-n2nc(C)c(C3(O)C(=O)N(CCC(C)C)c4ccccc43)c2N)cc1
InChIInChI=1S/C24H28N4O2/c1-15(2)13-14-27-20-8-6-5-7-19(20)24(30,23(27)29)21-17(4)26-28(22(21)25)18-11-9-16(3)10-12-18/h5-12,15,30H,13-14,25H2,1-4H3
InChIKeyIBAFUAISWLEYLB-UHFFFAOYSA-N
XLogP3.70
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3-hydroxy-1-(3-methylbutyl)indol-2-one?
The IUPAC name of 3-[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3-hydroxy-1-(3-methylbutyl)indol-2-one (CID 4624605) is 3-[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3-hydroxy-1-(3-methylbutyl)indol-2-one.
What is the SMILES notation for 3-[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3-hydroxy-1-(3-methylbutyl)indol-2-one?
The canonical SMILES for 3-[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3-hydroxy-1-(3-methylbutyl)indol-2-one is Cc1ccc(-n2nc(C)c(C3(O)C(=O)N(CCC(C)C)c4ccccc43)c2N)cc1.
What is the InChIKey of 3-[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3-hydroxy-1-(3-methylbutyl)indol-2-one?
The InChIKey is IBAFUAISWLEYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-15(2)13-14-27-20-8-6-5-7-19(20)24(30,23(27)29)21-17(4)26-28(22(21)25)18-11-9-16(3)10-12-18/h5-12,15,30H,13-14,25H2,1-4H3.
What are the key properties of 3-[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3-hydroxy-1-(3-methylbutyl)indol-2-one?
3-[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3-hydroxy-1-(3-methylbutyl)indol-2-one has a molecular weight of 404.51 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3-hydroxy-1-(3-methylbutyl)indol-2-one is sourced from PubChem (CID 4624605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).