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

C21H15Cl2N7O5S — CID 170341624

IUPAC2-[3,5-dichloro-4-[4-(1,1-dioxothian-4-yl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(-n3ncc4c3ccc(=O)n4C3CCS(=O)(=O)CC3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H15Cl2N7O5S/c22-13-7-12(29-21(33)26-20(32)15(9-24)27-29)8-14(23)19(13)30-16-1-2-18(31)28(17(16)10-25-30)11-3-5-36(34,35)6-4-11/h1-2,7-8,10-11H,3-6H2,(H,26,32,33)
InChIKeyYEPXHMPMJFVTOQ-UHFFFAOYSA-N
MW548.37 g/mol
LogP1.35
Rot. Bonds3

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

2-[3,5-dichloro-4-[4-(1,1-dioxothian-4-yl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 170341624) has the molecular formula C21H15Cl2N7O5S and a molecular weight of 548.37 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[4-(1,1-dioxothian-4-yl)-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-(1,1-dioxothian-4-yl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID170341624
Molecular FormulaC21H15Cl2N7O5S
Molecular Weight548.37 g/mol
Exact Mass547.02
IUPAC Name2-[3,5-dichloro-4-[4-(1,1-dioxothian-4-yl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(-n3ncc4c3ccc(=O)n4C3CCS(=O)(=O)CC3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H15Cl2N7O5S/c22-13-7-12(29-21(33)26-20(32)15(9-24)27-29)8-14(23)19(13)30-16-1-2-18(31)28(17(16)10-25-30)11-3-5-36(34,35)6-4-11/h1-2,7-8,10-11H,3-6H2,(H,26,32,33)
InChIKeyYEPXHMPMJFVTOQ-UHFFFAOYSA-N
XLogP1.35
TPSA165.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.37
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[3,5-dichloro-4-[4-(1,1-dioxothian-4-yl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile with MolForge

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Related Compounds

2-[3,5-dichloro-4-(4-cyclopentyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 170929105
2-[3,5-dichloro-4-(5-oxo-4-pyrrolidin-3-ylpyrazolo[4,5-b]pyridin-1-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 170346657
2-[3,5-dichloro-4-(4-cyclobutyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]-6-isocyano-1,2,4-triazine-3,5-dione
CID 170928999
2-[3,5-dichloro-4-[4-[(4-fluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 170929034
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
1-(4-amino-2,6-dichlorophenyl)-4-cyclohexylpyrazolo[4,5-b]pyridin-5-one
CID 170929065
2-[3,5-dichloro-4-[(3-methyl-5-oxo-2,3-dihydro-1H-indolizin-8-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 164765809
4-cyclopentyl-1-(2,6-dichloro-4-nitrophenyl)pyrazolo[4,5-b]pyridin-5-one
CID 170928924
2-[3,5-dichloro-4-(4-ethyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]-6-isocyano-1,2,4-triazine-3,5-dione
CID 170928969
2-[3,5-dichloro-4-[4-[(2-chlorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione
CID 170928975
2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 167274623
2-[3,5-dichloro-4-[4-[(4-methoxyphenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione
CID 170929114

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[4-(1,1-dioxothian-4-yl)-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-(1,1-dioxothian-4-yl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 170341624) is 2-[3,5-dichloro-4-[4-(1,1-dioxothian-4-yl)-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-(1,1-dioxothian-4-yl)-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-(1,1-dioxothian-4-yl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Cl)c(-n3ncc4c3ccc(=O)n4C3CCS(=O)(=O)CC3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[4-(1,1-dioxothian-4-yl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is YEPXHMPMJFVTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N7O5S/c22-13-7-12(29-21(33)26-20(32)15(9-24)27-29)8-14(23)19(13)30-16-1-2-18(31)28(17(16)10-25-30)11-3-5-36(34,35)6-4-11/h1-2,7-8,10-11H,3-6H2,(H,26,32,33).
What are the key properties of 2-[3,5-dichloro-4-[4-(1,1-dioxothian-4-yl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[4-(1,1-dioxothian-4-yl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 548.37 g/mol, XLogP of 1.35, 3 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-(1,1-dioxothian-4-yl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 170341624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).