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

C20H13Cl2N7O3 — CID 170928999

IUPAC2-[3,5-dichloro-4-(4-cyclobutyl-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)n4C3CCC3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C20H13Cl2N7O3/c1-23-18-19(31)25-20(32)28(26-18)11-7-12(21)17(13(22)8-11)29-14-5-6-16(30)27(10-3-2-4-10)15(14)9-24-29/h5-10H,2-4H2,(H,25,31,32)
InChIKeyFAHYVNNTLPCQPB-UHFFFAOYSA-N
MW470.28 g/mol
LogP3.00
Rot. Bonds3

About 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

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 (PubChem CID 170928999) has the molecular formula C20H13Cl2N7O3 and a molecular weight of 470.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[3,5-dichloro-4-(4-cyclobutyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]-6-isocyano-1,2,4-triazine-3,5-dione
PubChem CID170928999
Molecular FormulaC20H13Cl2N7O3
Molecular Weight470.28 g/mol
Exact Mass469.05
IUPAC Name2-[3,5-dichloro-4-(4-cyclobutyl-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)n4C3CCC3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C20H13Cl2N7O3/c1-23-18-19(31)25-20(32)28(26-18)11-7-12(21)17(13(22)8-11)29-14-5-6-16(30)27(10-3-2-4-10)15(14)9-24-29/h5-10H,2-4H2,(H,25,31,32)
InChIKeyFAHYVNNTLPCQPB-UHFFFAOYSA-N
XLogP3.00
TPSA111.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.28
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1nn(-c2cc(Cl)c(-n3ncc4c3ccc(=O)n4C3CCC3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is FAHYVNNTLPCQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N7O3/c1-23-18-19(31)25-20(32)28(26-18)11-7-12(21)17(13(22)8-11)29-14-5-6-16(30)27(10-3-2-4-10)15(14)9-24-29/h5-10H,2-4H2,(H,25,31,32).
What are the key properties of 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?
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 has a molecular weight of 470.28 g/mol, XLogP of 3.00, 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-cyclobutyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]-6-isocyano-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 170928999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).