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

C21H15Cl2N7O3 — CID 170929105

IUPAC2-[3,5-dichloro-4-(4-cyclopentyl-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)n4C3CCCC3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H15Cl2N7O3/c22-13-7-12(29-21(33)26-20(32)15(9-24)27-29)8-14(23)19(13)30-16-5-6-18(31)28(17(16)10-25-30)11-3-1-2-4-11/h5-8,10-11H,1-4H2,(H,26,32,33)
InChIKeyYDHGPBAECSHXTB-UHFFFAOYSA-N
MW484.30 g/mol
LogP2.71
Rot. Bonds3

About 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

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 (PubChem CID 170929105) has the molecular formula C21H15Cl2N7O3 and a molecular weight of 484.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[3,5-dichloro-4-(4-cyclopentyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID170929105
Molecular FormulaC21H15Cl2N7O3
Molecular Weight484.30 g/mol
Exact Mass483.06
IUPAC Name2-[3,5-dichloro-4-(4-cyclopentyl-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)n4C3CCCC3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H15Cl2N7O3/c22-13-7-12(29-21(33)26-20(32)15(9-24)27-29)8-14(23)19(13)30-16-5-6-18(31)28(17(16)10-25-30)11-3-1-2-4-11/h5-8,10-11H,1-4H2,(H,26,32,33)
InChIKeyYDHGPBAECSHXTB-UHFFFAOYSA-N
XLogP2.71
TPSA131.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.30
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1nn(-c2cc(Cl)c(-n3ncc4c3ccc(=O)n4C3CCCC3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is YDHGPBAECSHXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N7O3/c22-13-7-12(29-21(33)26-20(32)15(9-24)27-29)8-14(23)19(13)30-16-5-6-18(31)28(17(16)10-25-30)11-3-1-2-4-11/h5-8,10-11H,1-4H2,(H,26,32,33).
What are the key properties of 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?
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 has a molecular weight of 484.30 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170929105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).