1-methyl-7-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one

C21H22F3N5O2 — CID 22575911

IUPAC1-methyl-7-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one
SMILESCN1CCN(C(=O)Cn2c(=O)cc(C(F)(F)F)c3c(-c4ccccc4)nn(C)c32)CC1
InChIInChI=1S/C21H22F3N5O2/c1-26-8-10-28(11-9-26)17(31)13-29-16(30)12-15(21(22,23)24)18-19(25-27(2)20(18)29)14-6-4-3-5-7-14/h3-7,12H,8-11,13H2,1-2H3
InChIKeyIBXODNHVTWIVQZ-UHFFFAOYSA-N
MW433.43 g/mol
LogP2.19
Rot. Bonds3

About 1-methyl-7-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one

1-methyl-7-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one (PubChem CID 22575911) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 1-methyl-7-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name1-methyl-7-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one
PubChem CID22575911
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name1-methyl-7-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one
SMILESCN1CCN(C(=O)Cn2c(=O)cc(C(F)(F)F)c3c(-c4ccccc4)nn(C)c32)CC1
InChIInChI=1S/C21H22F3N5O2/c1-26-8-10-28(11-9-26)17(31)13-29-16(30)12-15(21(22,23)24)18-19(25-27(2)20(18)29)14-6-4-3-5-7-14/h3-7,12H,8-11,13H2,1-2H3
InChIKeyIBXODNHVTWIVQZ-UHFFFAOYSA-N
XLogP2.19
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 1-methyl-7-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one (CID 22575911) is 1-methyl-7-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 1-methyl-7-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 1-methyl-7-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one is CN1CCN(C(=O)Cn2c(=O)cc(C(F)(F)F)c3c(-c4ccccc4)nn(C)c32)CC1.
What is the InChIKey of 1-methyl-7-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is IBXODNHVTWIVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-26-8-10-28(11-9-26)17(31)13-29-16(30)12-15(21(22,23)24)18-19(25-27(2)20(18)29)14-6-4-3-5-7-14/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of 1-methyl-7-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one?
1-methyl-7-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 433.43 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 22575911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).