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

C20H17Cl2N7O3 — CID 171362631

IUPAC2-[3,5-dichloro-4-[4-(2-methylpropyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile
SMILESCC(C)Cn1c(=O)ccc2c1cnn2-c1c(Cl)cc(N2NC(C#N)C(=O)NC2=O)cc1Cl
InChIInChI=1S/C20H17Cl2N7O3/c1-10(2)9-27-16-8-24-29(15(16)3-4-17(27)30)18-12(21)5-11(6-13(18)22)28-20(32)25-19(31)14(7-23)26-28/h3-6,8,10,14,26H,9H2,1-2H3,(H,25,31,32)
InChIKeyVTLZAIMFXKMOKP-UHFFFAOYSA-N
MW474.31 g/mol
LogP2.60
Rot. Bonds4

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

2-[3,5-dichloro-4-[4-(2-methylpropyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile (PubChem CID 171362631) has the molecular formula C20H17Cl2N7O3 and a molecular weight of 474.31 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[4-(2-methylpropyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[4-(2-methylpropyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile
PubChem CID171362631
Molecular FormulaC20H17Cl2N7O3
Molecular Weight474.31 g/mol
Exact Mass473.08
IUPAC Name2-[3,5-dichloro-4-[4-(2-methylpropyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile
SMILESCC(C)Cn1c(=O)ccc2c1cnn2-c1c(Cl)cc(N2NC(C#N)C(=O)NC2=O)cc1Cl
InChIInChI=1S/C20H17Cl2N7O3/c1-10(2)9-27-16-8-24-29(15(16)3-4-17(27)30)18-12(21)5-11(6-13(18)22)28-20(32)25-19(31)14(7-23)26-28/h3-6,8,10,14,26H,9H2,1-2H3,(H,25,31,32)
InChIKeyVTLZAIMFXKMOKP-UHFFFAOYSA-N
XLogP2.60
TPSA125.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[4-(2-methylpropyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[4-(2-methylpropyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile (CID 171362631) is 2-[3,5-dichloro-4-[4-(2-methylpropyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[4-(2-methylpropyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[4-(2-methylpropyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile is CC(C)Cn1c(=O)ccc2c1cnn2-c1c(Cl)cc(N2NC(C#N)C(=O)NC2=O)cc1Cl.
What is the InChIKey of 2-[3,5-dichloro-4-[4-(2-methylpropyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile?
The InChIKey is VTLZAIMFXKMOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N7O3/c1-10(2)9-27-16-8-24-29(15(16)3-4-17(27)30)18-12(21)5-11(6-13(18)22)28-20(32)25-19(31)14(7-23)26-28/h3-6,8,10,14,26H,9H2,1-2H3,(H,25,31,32).
What are the key properties of 2-[3,5-dichloro-4-[4-(2-methylpropyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile?
2-[3,5-dichloro-4-[4-(2-methylpropyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile has a molecular weight of 474.31 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[4-(2-methylpropyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile is sourced from PubChem (CID 171362631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).