methyl 5-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]imino]cyclohexa-1,3-diene-1-carboxylate

C21H18N4O3 — CID 141182113

IUPACmethyl 5-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]imino]cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C/C(=N\c2cnc3n[nH]c(-c4ccccc4OC)c3c2)C1
InChIInChI=1S/C21H18N4O3/c1-27-18-9-4-3-8-16(18)19-17-11-15(12-22-20(17)25-24-19)23-14-7-5-6-13(10-14)21(26)28-2/h3-9,11-12H,10H2,1-2H3,(H,22,24,25)/b23-14+
InChIKeySPMPAJPHBGLGON-OEAKJJBVSA-N
MW374.40 g/mol
LogP3.77
Rot. Bonds4

About methyl 5-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]imino]cyclohexa-1,3-diene-1-carboxylate

methyl 5-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]imino]cyclohexa-1,3-diene-1-carboxylate (PubChem CID 141182113) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is methyl 5-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]imino]cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]imino]cyclohexa-1,3-diene-1-carboxylate
PubChem CID141182113
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Namemethyl 5-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]imino]cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C/C(=N\c2cnc3n[nH]c(-c4ccccc4OC)c3c2)C1
InChIInChI=1S/C21H18N4O3/c1-27-18-9-4-3-8-16(18)19-17-11-15(12-22-20(17)25-24-19)23-14-7-5-6-13(10-14)21(26)28-2/h3-9,11-12H,10H2,1-2H3,(H,22,24,25)/b23-14+
InChIKeySPMPAJPHBGLGON-OEAKJJBVSA-N
XLogP3.77
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]imino]cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 5-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]imino]cyclohexa-1,3-diene-1-carboxylate (CID 141182113) is methyl 5-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]imino]cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 5-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]imino]cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 5-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]imino]cyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=C/C(=N\c2cnc3n[nH]c(-c4ccccc4OC)c3c2)C1.
What is the InChIKey of methyl 5-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]imino]cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is SPMPAJPHBGLGON-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-27-18-9-4-3-8-16(18)19-17-11-15(12-22-20(17)25-24-19)23-14-7-5-6-13(10-14)21(26)28-2/h3-9,11-12H,10H2,1-2H3,(H,22,24,25)/b23-14+.
What are the key properties of methyl 5-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]imino]cyclohexa-1,3-diene-1-carboxylate?
methyl 5-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]imino]cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]imino]cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 141182113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).