3-tert-butyl-5-[(4-cyclohexylanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one

C29H34N4O — CID 135417948

IUPAC3-tert-butyl-5-[(4-cyclohexylanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(CNc3ccc(C4CCCCC4)cc3)cc12
InChIInChI=1S/C29H34N4O/c1-29(2,3)26-25-18-22(28(34)31-27(25)33(32-26)24-12-8-5-9-13-24)19-30-23-16-14-21(15-17-23)20-10-6-4-7-11-20/h5,8-9,12-18,20,30H,4,6-7,10-11,19H2,1-3H3,(H,31,34)
InChIKeyCRUMTTXTNFUUAS-UHFFFAOYSA-N
MW454.62 g/mol
LogP6.67
Rot. Bonds5

About 3-tert-butyl-5-[(4-cyclohexylanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one

3-tert-butyl-5-[(4-cyclohexylanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135417948) has the molecular formula C29H34N4O and a molecular weight of 454.62 g/mol. Its IUPAC name is 3-tert-butyl-5-[(4-cyclohexylanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-tert-butyl-5-[(4-cyclohexylanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135417948
Molecular FormulaC29H34N4O
Molecular Weight454.62 g/mol
Exact Mass454.27
IUPAC Name3-tert-butyl-5-[(4-cyclohexylanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(CNc3ccc(C4CCCCC4)cc3)cc12
InChIInChI=1S/C29H34N4O/c1-29(2,3)26-25-18-22(28(34)31-27(25)33(32-26)24-12-8-5-9-13-24)19-30-23-16-14-21(15-17-23)20-10-6-4-7-11-20/h5,8-9,12-18,20,30H,4,6-7,10-11,19H2,1-3H3,(H,31,34)
InChIKeyCRUMTTXTNFUUAS-UHFFFAOYSA-N
XLogP6.67
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-cyclohexylanilino)methyl]-3-(4-methylphenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135418028
3-tert-butyl-1-phenyl-5-[[4-(trifluoromethoxy)anilino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135417958
5-[(benzylamino)methyl]-3-tert-butyl-1-(4-chlorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135880351
5-[(4-ethylanilino)methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135417990
3-(4-methoxyphenyl)-5-[(4-methylanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135973786
3-(3-fluorocyclohexyl)-5-[[(4-fluorophenyl)methylamino]methyl]-1-phenyl-7H-pyrazolo[3,4-b]pyridin-6-one
CID 143498105
3-tert-butyl-1-(4-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135880352
5-[(3,4-dimethylanilino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135418090
3-methyl-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135749188
3-tert-butyl-1-(4-chlorophenyl)-5-[[(4-methoxyphenyl)methylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135973769
5-[[(2-fluorophenyl)methylamino]methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135802727
5-[(2,5-diethoxyanilino)methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135802713

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(4-cyclohexylanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 3-tert-butyl-5-[(4-cyclohexylanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one (CID 135417948) is 3-tert-butyl-5-[(4-cyclohexylanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 3-tert-butyl-5-[(4-cyclohexylanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 3-tert-butyl-5-[(4-cyclohexylanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one is CC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(CNc3ccc(C4CCCCC4)cc3)cc12.
What is the InChIKey of 3-tert-butyl-5-[(4-cyclohexylanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is CRUMTTXTNFUUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O/c1-29(2,3)26-25-18-22(28(34)31-27(25)33(32-26)24-12-8-5-9-13-24)19-30-23-16-14-21(15-17-23)20-10-6-4-7-11-20/h5,8-9,12-18,20,30H,4,6-7,10-11,19H2,1-3H3,(H,31,34).
What are the key properties of 3-tert-butyl-5-[(4-cyclohexylanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
3-tert-butyl-5-[(4-cyclohexylanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 454.62 g/mol, XLogP of 6.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(4-cyclohexylanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135417948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).