2-[4-(4-benzyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile

C23H15Cl2N7O3 — CID 171362628

IUPAC2-[4-(4-benzyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile
SMILESN#CC1NN(c2cc(Cl)c(-n3ncc4c3ccc(=O)n4Cc3ccccc3)c(Cl)c2)C(=O)NC1=O
InChIInChI=1S/C23H15Cl2N7O3/c24-15-8-14(31-23(35)28-22(34)17(10-26)29-31)9-16(25)21(15)32-18-6-7-20(33)30(19(18)11-27-32)12-13-4-2-1-3-5-13/h1-9,11,17,29H,12H2,(H,28,34,35)
InChIKeyZFXIRZAWOSXGJB-UHFFFAOYSA-N
MW508.33 g/mol
LogP3.00
Rot. Bonds4

About 2-[4-(4-benzyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile

2-[4-(4-benzyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile (PubChem CID 171362628) has the molecular formula C23H15Cl2N7O3 and a molecular weight of 508.33 g/mol. Its IUPAC name is 2-[4-(4-benzyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-benzyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile
PubChem CID171362628
Molecular FormulaC23H15Cl2N7O3
Molecular Weight508.33 g/mol
Exact Mass507.06
IUPAC Name2-[4-(4-benzyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile
SMILESN#CC1NN(c2cc(Cl)c(-n3ncc4c3ccc(=O)n4Cc3ccccc3)c(Cl)c2)C(=O)NC1=O
InChIInChI=1S/C23H15Cl2N7O3/c24-15-8-14(31-23(35)28-22(34)17(10-26)29-31)9-16(25)21(15)32-18-6-7-20(33)30(19(18)11-27-32)12-13-4-2-1-3-5-13/h1-9,11,17,29H,12H2,(H,28,34,35)
InChIKeyZFXIRZAWOSXGJB-UHFFFAOYSA-N
XLogP3.00
TPSA125.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.33
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile?
The IUPAC name of 2-[4-(4-benzyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile (CID 171362628) is 2-[4-(4-benzyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile.
What is the SMILES notation for 2-[4-(4-benzyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile?
The canonical SMILES for 2-[4-(4-benzyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile is N#CC1NN(c2cc(Cl)c(-n3ncc4c3ccc(=O)n4Cc3ccccc3)c(Cl)c2)C(=O)NC1=O.
What is the InChIKey of 2-[4-(4-benzyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile?
The InChIKey is ZFXIRZAWOSXGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2N7O3/c24-15-8-14(31-23(35)28-22(34)17(10-26)29-31)9-16(25)21(15)32-18-6-7-20(33)30(19(18)11-27-32)12-13-4-2-1-3-5-13/h1-9,11,17,29H,12H2,(H,28,34,35).
What are the key properties of 2-[4-(4-benzyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile?
2-[4-(4-benzyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile has a molecular weight of 508.33 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile is sourced from PubChem (CID 171362628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).