6-amino-1-(4-chlorophenyl)-4-(3,4-dihydroxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-5-carbonitrile

C20H14ClN5O2 — CID 4887540

IUPAC6-amino-1-(4-chlorophenyl)-4-(3,4-dihydroxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCc1nn(-c2ccc(Cl)cc2)c2nc(N)c(C#N)c(-c3ccc(O)c(O)c3)c12
InChIInChI=1S/C20H14ClN5O2/c1-10-17-18(11-2-7-15(27)16(28)8-11)14(9-22)19(23)24-20(17)26(25-10)13-5-3-12(21)4-6-13/h2-8,27-28H,1H3,(H2,23,24)
InChIKeyBFQNNWJGBVXROK-UHFFFAOYSA-N
MW391.82 g/mol
LogP3.91
Rot. Bonds2

About 6-amino-1-(4-chlorophenyl)-4-(3,4-dihydroxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-5-carbonitrile

6-amino-1-(4-chlorophenyl)-4-(3,4-dihydroxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 4887540) has the molecular formula C20H14ClN5O2 and a molecular weight of 391.82 g/mol. Its IUPAC name is 6-amino-1-(4-chlorophenyl)-4-(3,4-dihydroxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-amino-1-(4-chlorophenyl)-4-(3,4-dihydroxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-5-carbonitrile
PubChem CID4887540
Molecular FormulaC20H14ClN5O2
Molecular Weight391.82 g/mol
Exact Mass391.08
IUPAC Name6-amino-1-(4-chlorophenyl)-4-(3,4-dihydroxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCc1nn(-c2ccc(Cl)cc2)c2nc(N)c(C#N)c(-c3ccc(O)c(O)c3)c12
InChIInChI=1S/C20H14ClN5O2/c1-10-17-18(11-2-7-15(27)16(28)8-11)14(9-22)19(23)24-20(17)26(25-10)13-5-3-12(21)4-6-13/h2-8,27-28H,1H3,(H2,23,24)
InChIKeyBFQNNWJGBVXROK-UHFFFAOYSA-N
XLogP3.91
TPSA120.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(4-chlorophenyl)-4-(3,4-dihydroxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-5-carbonitrile?
The IUPAC name of 6-amino-1-(4-chlorophenyl)-4-(3,4-dihydroxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-5-carbonitrile (CID 4887540) is 6-amino-1-(4-chlorophenyl)-4-(3,4-dihydroxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 6-amino-1-(4-chlorophenyl)-4-(3,4-dihydroxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 6-amino-1-(4-chlorophenyl)-4-(3,4-dihydroxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-5-carbonitrile is Cc1nn(-c2ccc(Cl)cc2)c2nc(N)c(C#N)c(-c3ccc(O)c(O)c3)c12.
What is the InChIKey of 6-amino-1-(4-chlorophenyl)-4-(3,4-dihydroxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-5-carbonitrile?
The InChIKey is BFQNNWJGBVXROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O2/c1-10-17-18(11-2-7-15(27)16(28)8-11)14(9-22)19(23)24-20(17)26(25-10)13-5-3-12(21)4-6-13/h2-8,27-28H,1H3,(H2,23,24).
What are the key properties of 6-amino-1-(4-chlorophenyl)-4-(3,4-dihydroxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-5-carbonitrile?
6-amino-1-(4-chlorophenyl)-4-(3,4-dihydroxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 391.82 g/mol, XLogP of 3.91, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(4-chlorophenyl)-4-(3,4-dihydroxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 4887540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).