2-[3,5-dichloro-4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C21H12Cl2N8O4 — CID 170341930

IUPAC2-[3,5-dichloro-4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCc1cc(Cn2c(=O)ccc3c2cnn3-c2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)no1
InChIInChI=1S/C21H12Cl2N8O4/c1-10-4-11(28-35-10)9-29-17-8-25-31(16(17)2-3-18(29)32)19-13(22)5-12(6-14(19)23)30-21(34)26-20(33)15(7-24)27-30/h2-6,8H,9H2,1H3,(H,26,33,34)
InChIKeyDKOZWUMOLGFZIA-UHFFFAOYSA-N
MW511.29 g/mol
LogP1.94
Rot. Bonds4

About 2-[3,5-dichloro-4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 170341930) has the molecular formula C21H12Cl2N8O4 and a molecular weight of 511.29 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID170341930
Molecular FormulaC21H12Cl2N8O4
Molecular Weight511.29 g/mol
Exact Mass510.04
IUPAC Name2-[3,5-dichloro-4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCc1cc(Cn2c(=O)ccc3c2cnn3-c2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)no1
InChIInChI=1S/C21H12Cl2N8O4/c1-10-4-11(28-35-10)9-29-17-8-25-31(16(17)2-3-18(29)32)19-13(22)5-12(6-14(19)23)30-21(34)26-20(33)15(7-24)27-30/h2-6,8H,9H2,1H3,(H,26,33,34)
InChIKeyDKOZWUMOLGFZIA-UHFFFAOYSA-N
XLogP1.94
TPSA157.39 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.29
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[3,5-dichloro-4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-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-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 170341930) is 2-[3,5-dichloro-4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is Cc1cc(Cn2c(=O)ccc3c2cnn3-c2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)no1.
What is the InChIKey of 2-[3,5-dichloro-4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is DKOZWUMOLGFZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N8O4/c1-10-4-11(28-35-10)9-29-17-8-25-31(16(17)2-3-18(29)32)19-13(22)5-12(6-14(19)23)30-21(34)26-20(33)15(7-24)27-30/h2-6,8H,9H2,1H3,(H,26,33,34).
What are the key properties of 2-[3,5-dichloro-4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 511.29 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 170341930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).