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

C25H27ClN4O2 — CID 135417972

IUPAC3-tert-butyl-1-(4-chlorophenyl)-5-[(4-ethoxyanilino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCOc1ccc(NCc2cc3c(C(C)(C)C)nn(-c4ccc(Cl)cc4)c3[nH]c2=O)cc1
InChIInChI=1S/C25H27ClN4O2/c1-5-32-20-12-8-18(9-13-20)27-15-16-14-21-22(25(2,3)4)29-30(23(21)28-24(16)31)19-10-6-17(26)7-11-19/h6-14,27H,5,15H2,1-4H3,(H,28,31)
InChIKeyYXFJMKKYJFDKMJ-UHFFFAOYSA-N
MW450.97 g/mol
LogP5.68
Rot. Bonds6

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

3-tert-butyl-1-(4-chlorophenyl)-5-[(4-ethoxyanilino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135417972) has the molecular formula C25H27ClN4O2 and a molecular weight of 450.97 g/mol. Its IUPAC name is 3-tert-butyl-1-(4-chlorophenyl)-5-[(4-ethoxyanilino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-tert-butyl-1-(4-chlorophenyl)-5-[(4-ethoxyanilino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135417972
Molecular FormulaC25H27ClN4O2
Molecular Weight450.97 g/mol
Exact Mass450.18
IUPAC Name3-tert-butyl-1-(4-chlorophenyl)-5-[(4-ethoxyanilino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCOc1ccc(NCc2cc3c(C(C)(C)C)nn(-c4ccc(Cl)cc4)c3[nH]c2=O)cc1
InChIInChI=1S/C25H27ClN4O2/c1-5-32-20-12-8-18(9-13-20)27-15-16-14-21-22(25(2,3)4)29-30(23(21)28-24(16)31)19-10-6-17(26)7-11-19/h6-14,27H,5,15H2,1-4H3,(H,28,31)
InChIKeyYXFJMKKYJFDKMJ-UHFFFAOYSA-N
XLogP5.68
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(4-chlorophenyl)-5-[(4-ethoxyanilino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 3-tert-butyl-1-(4-chlorophenyl)-5-[(4-ethoxyanilino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one (CID 135417972) is 3-tert-butyl-1-(4-chlorophenyl)-5-[(4-ethoxyanilino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 3-tert-butyl-1-(4-chlorophenyl)-5-[(4-ethoxyanilino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 3-tert-butyl-1-(4-chlorophenyl)-5-[(4-ethoxyanilino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one is CCOc1ccc(NCc2cc3c(C(C)(C)C)nn(-c4ccc(Cl)cc4)c3[nH]c2=O)cc1.
What is the InChIKey of 3-tert-butyl-1-(4-chlorophenyl)-5-[(4-ethoxyanilino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is YXFJMKKYJFDKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2/c1-5-32-20-12-8-18(9-13-20)27-15-16-14-21-22(25(2,3)4)29-30(23(21)28-24(16)31)19-10-6-17(26)7-11-19/h6-14,27H,5,15H2,1-4H3,(H,28,31).
What are the key properties of 3-tert-butyl-1-(4-chlorophenyl)-5-[(4-ethoxyanilino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one?
3-tert-butyl-1-(4-chlorophenyl)-5-[(4-ethoxyanilino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 450.97 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(4-chlorophenyl)-5-[(4-ethoxyanilino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135417972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).