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

C18H11Cl2N7O3 — CID 170928969

IUPAC2-[3,5-dichloro-4-(4-ethyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]-6-isocyano-1,2,4-triazine-3,5-dione
SMILES[C-]#[N+]c1nn(-c2cc(Cl)c(-n3ncc4c3ccc(=O)n4CC)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H11Cl2N7O3/c1-3-25-13-8-22-27(12(13)4-5-14(25)28)15-10(19)6-9(7-11(15)20)26-18(30)23-17(29)16(21-2)24-26/h4-8H,3H2,1H3,(H,23,29,30)
InChIKeyVNCSXBYRRGILNU-UHFFFAOYSA-N
MW444.24 g/mol
LogP2.30
Rot. Bonds3

About 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

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 (PubChem CID 170928969) has the molecular formula C18H11Cl2N7O3 and a molecular weight of 444.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[3,5-dichloro-4-(4-ethyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]-6-isocyano-1,2,4-triazine-3,5-dione
PubChem CID170928969
Molecular FormulaC18H11Cl2N7O3
Molecular Weight444.24 g/mol
Exact Mass443.03
IUPAC Name2-[3,5-dichloro-4-(4-ethyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]-6-isocyano-1,2,4-triazine-3,5-dione
SMILES[C-]#[N+]c1nn(-c2cc(Cl)c(-n3ncc4c3ccc(=O)n4CC)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H11Cl2N7O3/c1-3-25-13-8-22-27(12(13)4-5-14(25)28)15-10(19)6-9(7-11(15)20)26-18(30)23-17(29)16(21-2)24-26/h4-8H,3H2,1H3,(H,23,29,30)
InChIKeyVNCSXBYRRGILNU-UHFFFAOYSA-N
XLogP2.30
TPSA111.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.24
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1nn(-c2cc(Cl)c(-n3ncc4c3ccc(=O)n4CC)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is VNCSXBYRRGILNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2N7O3/c1-3-25-13-8-22-27(12(13)4-5-14(25)28)15-10(19)6-9(7-11(15)20)26-18(30)23-17(29)16(21-2)24-26/h4-8H,3H2,1H3,(H,23,29,30).
What are the key properties of 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?
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 has a molecular weight of 444.24 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170928969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).