6-(4-tert-butylphenyl)-4-(2-hydroxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile

C30H26N4O — CID 154733033

IUPAC6-(4-tert-butylphenyl)-4-(2-hydroxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCc1nn(-c2ccccc2)c2nc(-c3ccc(C(C)(C)C)cc3)c(C#N)c(-c3ccccc3O)c12
InChIInChI=1S/C30H26N4O/c1-19-26-27(23-12-8-9-13-25(23)35)24(18-31)28(20-14-16-21(17-15-20)30(2,3)4)32-29(26)34(33-19)22-10-6-5-7-11-22/h5-17,35H,1-4H3
InChIKeyLIARSLHDKGMNOW-UHFFFAOYSA-N
MW458.57 g/mol
LogP6.94
Rot. Bonds3

About 6-(4-tert-butylphenyl)-4-(2-hydroxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile

6-(4-tert-butylphenyl)-4-(2-hydroxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 154733033) has the molecular formula C30H26N4O and a molecular weight of 458.57 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)-4-(2-hydroxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)-4-(2-hydroxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile
PubChem CID154733033
Molecular FormulaC30H26N4O
Molecular Weight458.57 g/mol
Exact Mass458.21
IUPAC Name6-(4-tert-butylphenyl)-4-(2-hydroxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCc1nn(-c2ccccc2)c2nc(-c3ccc(C(C)(C)C)cc3)c(C#N)c(-c3ccccc3O)c12
InChIInChI=1S/C30H26N4O/c1-19-26-27(23-12-8-9-13-25(23)35)24(18-31)28(20-14-16-21(17-15-20)30(2,3)4)32-29(26)34(33-19)22-10-6-5-7-11-22/h5-17,35H,1-4H3
InChIKeyLIARSLHDKGMNOW-UHFFFAOYSA-N
XLogP6.94
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)-4-(2-hydroxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile?
The IUPAC name of 6-(4-tert-butylphenyl)-4-(2-hydroxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile (CID 154733033) is 6-(4-tert-butylphenyl)-4-(2-hydroxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 6-(4-tert-butylphenyl)-4-(2-hydroxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 6-(4-tert-butylphenyl)-4-(2-hydroxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile is Cc1nn(-c2ccccc2)c2nc(-c3ccc(C(C)(C)C)cc3)c(C#N)c(-c3ccccc3O)c12.
What is the InChIKey of 6-(4-tert-butylphenyl)-4-(2-hydroxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile?
The InChIKey is LIARSLHDKGMNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O/c1-19-26-27(23-12-8-9-13-25(23)35)24(18-31)28(20-14-16-21(17-15-20)30(2,3)4)32-29(26)34(33-19)22-10-6-5-7-11-22/h5-17,35H,1-4H3.
What are the key properties of 6-(4-tert-butylphenyl)-4-(2-hydroxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile?
6-(4-tert-butylphenyl)-4-(2-hydroxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 458.57 g/mol, XLogP of 6.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)-4-(2-hydroxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 154733033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).