6-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-diphenylpyrazolo[5,4-b]pyridine-5-carbonitrile

C37H32N6O — CID 164617299

IUPAC6-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-diphenylpyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCOc1ccc(-c2nc3c(c(-c4ccccc4)nn3-c3ccccc3)c(-c3ccc(N4CCN(C)CC4)cc3)c2C#N)cc1
InChIInChI=1S/C37H32N6O/c1-41-21-23-42(24-22-41)29-17-13-26(14-18-29)33-32(25-38)35(28-15-19-31(44-2)20-16-28)39-37-34(33)36(27-9-5-3-6-10-27)40-43(37)30-11-7-4-8-12-30/h3-20H,21-24H2,1-2H3
InChIKeyMMYWILWEDPWJHZ-UHFFFAOYSA-N
MW576.70 g/mol
LogP7.05
Rot. Bonds6

About 6-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-diphenylpyrazolo[5,4-b]pyridine-5-carbonitrile

6-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-diphenylpyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 164617299) has the molecular formula C37H32N6O and a molecular weight of 576.70 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-diphenylpyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-diphenylpyrazolo[5,4-b]pyridine-5-carbonitrile
PubChem CID164617299
Molecular FormulaC37H32N6O
Molecular Weight576.70 g/mol
Exact Mass576.26
IUPAC Name6-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-diphenylpyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCOc1ccc(-c2nc3c(c(-c4ccccc4)nn3-c3ccccc3)c(-c3ccc(N4CCN(C)CC4)cc3)c2C#N)cc1
InChIInChI=1S/C37H32N6O/c1-41-21-23-42(24-22-41)29-17-13-26(14-18-29)33-32(25-38)35(28-15-19-31(44-2)20-16-28)39-37-34(33)36(27-9-5-3-6-10-27)40-43(37)30-11-7-4-8-12-30/h3-20H,21-24H2,1-2H3
InChIKeyMMYWILWEDPWJHZ-UHFFFAOYSA-N
XLogP7.05
TPSA70.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-diphenylpyrazolo[5,4-b]pyridine-5-carbonitrile?
The IUPAC name of 6-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-diphenylpyrazolo[5,4-b]pyridine-5-carbonitrile (CID 164617299) is 6-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-diphenylpyrazolo[5,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 6-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-diphenylpyrazolo[5,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 6-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-diphenylpyrazolo[5,4-b]pyridine-5-carbonitrile is COc1ccc(-c2nc3c(c(-c4ccccc4)nn3-c3ccccc3)c(-c3ccc(N4CCN(C)CC4)cc3)c2C#N)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-diphenylpyrazolo[5,4-b]pyridine-5-carbonitrile?
The InChIKey is MMYWILWEDPWJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N6O/c1-41-21-23-42(24-22-41)29-17-13-26(14-18-29)33-32(25-38)35(28-15-19-31(44-2)20-16-28)39-37-34(33)36(27-9-5-3-6-10-27)40-43(37)30-11-7-4-8-12-30/h3-20H,21-24H2,1-2H3.
What are the key properties of 6-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-diphenylpyrazolo[5,4-b]pyridine-5-carbonitrile?
6-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-diphenylpyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 576.70 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-diphenylpyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 164617299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).