2-[3,5-dichloro-4-[4-[(4-methylphenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3-hydroxy-5-oxo-3,4-dihydro-1,2,4-triazine-6-carbonitrile

C24H17Cl2N7O3 — CID 170341717

IUPAC2-[3,5-dichloro-4-[4-[(4-methylphenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3-hydroxy-5-oxo-3,4-dihydro-1,2,4-triazine-6-carbonitrile
SMILESCc1ccc(Cn2c(=O)ccc3c2cnn3-c2c(Cl)cc(N3N=C(C#N)C(=O)NC3O)cc2Cl)cc1
InChIInChI=1S/C24H17Cl2N7O3/c1-13-2-4-14(5-3-13)12-31-20-11-28-33(19(20)6-7-21(31)34)22-16(25)8-15(9-17(22)26)32-24(36)29-23(35)18(10-27)30-32/h2-9,11,24,36H,12H2,1H3,(H,29,35)
InChIKeySVXMXZPQPARGTI-UHFFFAOYSA-N
MW522.35 g/mol
LogP2.94
Rot. Bonds4

About 2-[3,5-dichloro-4-[4-[(4-methylphenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3-hydroxy-5-oxo-3,4-dihydro-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[4-[(4-methylphenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3-hydroxy-5-oxo-3,4-dihydro-1,2,4-triazine-6-carbonitrile (PubChem CID 170341717) has the molecular formula C24H17Cl2N7O3 and a molecular weight of 522.35 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[4-[(4-methylphenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3-hydroxy-5-oxo-3,4-dihydro-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[4-[(4-methylphenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3-hydroxy-5-oxo-3,4-dihydro-1,2,4-triazine-6-carbonitrile
PubChem CID170341717
Molecular FormulaC24H17Cl2N7O3
Molecular Weight522.35 g/mol
Exact Mass521.08
IUPAC Name2-[3,5-dichloro-4-[4-[(4-methylphenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3-hydroxy-5-oxo-3,4-dihydro-1,2,4-triazine-6-carbonitrile
SMILESCc1ccc(Cn2c(=O)ccc3c2cnn3-c2c(Cl)cc(N3N=C(C#N)C(=O)NC3O)cc2Cl)cc1
InChIInChI=1S/C24H17Cl2N7O3/c1-13-2-4-14(5-3-13)12-31-20-11-28-33(19(20)6-7-21(31)34)22-16(25)8-15(9-17(22)26)32-24(36)29-23(35)18(10-27)30-32/h2-9,11,24,36H,12H2,1H3,(H,29,35)
InChIKeySVXMXZPQPARGTI-UHFFFAOYSA-N
XLogP2.94
TPSA128.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.35
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3,5-dichloro-4-[4-[(4-methylphenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3-hydroxy-5-oxo-3,4-dihydro-1,2,4-triazine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[4-[(4-methylphenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3-hydroxy-5-oxo-3,4-dihydro-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[4-[(4-methylphenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3-hydroxy-5-oxo-3,4-dihydro-1,2,4-triazine-6-carbonitrile (CID 170341717) is 2-[3,5-dichloro-4-[4-[(4-methylphenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3-hydroxy-5-oxo-3,4-dihydro-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[4-[(4-methylphenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3-hydroxy-5-oxo-3,4-dihydro-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[4-[(4-methylphenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3-hydroxy-5-oxo-3,4-dihydro-1,2,4-triazine-6-carbonitrile is Cc1ccc(Cn2c(=O)ccc3c2cnn3-c2c(Cl)cc(N3N=C(C#N)C(=O)NC3O)cc2Cl)cc1.
What is the InChIKey of 2-[3,5-dichloro-4-[4-[(4-methylphenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3-hydroxy-5-oxo-3,4-dihydro-1,2,4-triazine-6-carbonitrile?
The InChIKey is SVXMXZPQPARGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N7O3/c1-13-2-4-14(5-3-13)12-31-20-11-28-33(19(20)6-7-21(31)34)22-16(25)8-15(9-17(22)26)32-24(36)29-23(35)18(10-27)30-32/h2-9,11,24,36H,12H2,1H3,(H,29,35).
What are the key properties of 2-[3,5-dichloro-4-[4-[(4-methylphenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3-hydroxy-5-oxo-3,4-dihydro-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[4-[(4-methylphenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3-hydroxy-5-oxo-3,4-dihydro-1,2,4-triazine-6-carbonitrile has a molecular weight of 522.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[4-[(4-methylphenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3-hydroxy-5-oxo-3,4-dihydro-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 170341717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).