3-tert-butyl-1-(4-chlorophenyl)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one

C27H31ClN4O3 — CID 135417962

IUPAC3-tert-butyl-1-(4-chlorophenyl)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc(CCNCc2cc3c(C(C)(C)C)nn(-c4ccc(Cl)cc4)c3[nH]c2=O)cc1OC
InChIInChI=1S/C27H31ClN4O3/c1-27(2,3)24-21-15-18(16-29-13-12-17-6-11-22(34-4)23(14-17)35-5)26(33)30-25(21)32(31-24)20-9-7-19(28)8-10-20/h6-11,14-15,29H,12-13,16H2,1-5H3,(H,30,33)
InChIKeyQIGJKZKBOQVZHF-UHFFFAOYSA-N
MW495.02 g/mol
LogP5.01
Rot. Bonds8

About 3-tert-butyl-1-(4-chlorophenyl)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one

3-tert-butyl-1-(4-chlorophenyl)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135417962) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is 3-tert-butyl-1-(4-chlorophenyl)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-tert-butyl-1-(4-chlorophenyl)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135417962
Molecular FormulaC27H31ClN4O3
Molecular Weight495.02 g/mol
Exact Mass494.21
IUPAC Name3-tert-butyl-1-(4-chlorophenyl)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc(CCNCc2cc3c(C(C)(C)C)nn(-c4ccc(Cl)cc4)c3[nH]c2=O)cc1OC
InChIInChI=1S/C27H31ClN4O3/c1-27(2,3)24-21-15-18(16-29-13-12-17-6-11-22(34-4)23(14-17)35-5)26(33)30-25(21)32(31-24)20-9-7-19(28)8-10-20/h6-11,14-15,29H,12-13,16H2,1-5H3,(H,30,33)
InChIKeyQIGJKZKBOQVZHF-UHFFFAOYSA-N
XLogP5.01
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 55.01
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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Related Compounds

3-ethyl-6-[(3-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402956
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 19r
CID 135402968
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 19u
CID 135402972
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 18e
CID 135402944
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 19s
CID 135402969
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-phenyl-2H-pyrazolo[3,4-b]pyridin-6-one
CID 135417938
N-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 42731776
3-tert-butyl-5-[[(4-methoxyphenyl)methylamino]methyl]-1-phenyl-2H-pyrazolo[3,4-b]pyridin-6-one
CID 135417936
5-{[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-methyl}-3-methyl-1-phenyl-1,7-dihydro-pyrazolo[3,4-b]pyridin-6-one
CID 135417983
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-(4-chlorophenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-one
CID 135418000
5-[[(4-methoxyphenyl)methylamino]methyl]-3-(4-methylphenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135418013
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-(4-chlorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135925093

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(4-chlorophenyl)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 3-tert-butyl-1-(4-chlorophenyl)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one (CID 135417962) is 3-tert-butyl-1-(4-chlorophenyl)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 3-tert-butyl-1-(4-chlorophenyl)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 3-tert-butyl-1-(4-chlorophenyl)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one is COc1ccc(CCNCc2cc3c(C(C)(C)C)nn(-c4ccc(Cl)cc4)c3[nH]c2=O)cc1OC.
What is the InChIKey of 3-tert-butyl-1-(4-chlorophenyl)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is QIGJKZKBOQVZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c1-27(2,3)24-21-15-18(16-29-13-12-17-6-11-22(34-4)23(14-17)35-5)26(33)30-25(21)32(31-24)20-9-7-19(28)8-10-20/h6-11,14-15,29H,12-13,16H2,1-5H3,(H,30,33).
What are the key properties of 3-tert-butyl-1-(4-chlorophenyl)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one?
3-tert-butyl-1-(4-chlorophenyl)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 495.02 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(4-chlorophenyl)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135417962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).