[2-(3,5-dichlorophenyl)-1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-6-yl] 4-cyanobenzoate

C19H12Cl2N4O4 — CID 10296370

IUPAC[2-(3,5-dichlorophenyl)-1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-6-yl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OC2Cn3c(=O)n(-c4cc(Cl)cc(Cl)c4)c(=O)n3C2)cc1
InChIInChI=1S/C19H12Cl2N4O4/c20-13-5-14(21)7-15(6-13)25-18(27)23-9-16(10-24(23)19(25)28)29-17(26)12-3-1-11(8-22)2-4-12/h1-7,16H,9-10H2
InChIKeyYLSSAWXBVIRPHN-UHFFFAOYSA-N
MW431.24 g/mol
LogP2.22
Rot. Bonds3

About [2-(3,5-dichlorophenyl)-1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-6-yl] 4-cyanobenzoate

[2-(3,5-dichlorophenyl)-1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-6-yl] 4-cyanobenzoate (PubChem CID 10296370) has the molecular formula C19H12Cl2N4O4 and a molecular weight of 431.24 g/mol. Its IUPAC name is [2-(3,5-dichlorophenyl)-1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-6-yl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-(3,5-dichlorophenyl)-1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-6-yl] 4-cyanobenzoate
PubChem CID10296370
Molecular FormulaC19H12Cl2N4O4
Molecular Weight431.24 g/mol
Exact Mass430.02
IUPAC Name[2-(3,5-dichlorophenyl)-1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-6-yl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OC2Cn3c(=O)n(-c4cc(Cl)cc(Cl)c4)c(=O)n3C2)cc1
InChIInChI=1S/C19H12Cl2N4O4/c20-13-5-14(21)7-15(6-13)25-18(27)23-9-16(10-24(23)19(25)28)29-17(26)12-3-1-11(8-22)2-4-12/h1-7,16H,9-10H2
InChIKeyYLSSAWXBVIRPHN-UHFFFAOYSA-N
XLogP2.22
TPSA99.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.24
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichlorophenyl)-1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-6-yl] 4-cyanobenzoate?
The IUPAC name of [2-(3,5-dichlorophenyl)-1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-6-yl] 4-cyanobenzoate (CID 10296370) is [2-(3,5-dichlorophenyl)-1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-6-yl] 4-cyanobenzoate.
What is the SMILES notation for [2-(3,5-dichlorophenyl)-1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-6-yl] 4-cyanobenzoate?
The canonical SMILES for [2-(3,5-dichlorophenyl)-1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-6-yl] 4-cyanobenzoate is N#Cc1ccc(C(=O)OC2Cn3c(=O)n(-c4cc(Cl)cc(Cl)c4)c(=O)n3C2)cc1.
What is the InChIKey of [2-(3,5-dichlorophenyl)-1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-6-yl] 4-cyanobenzoate?
The InChIKey is YLSSAWXBVIRPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N4O4/c20-13-5-14(21)7-15(6-13)25-18(27)23-9-16(10-24(23)19(25)28)29-17(26)12-3-1-11(8-22)2-4-12/h1-7,16H,9-10H2.
What are the key properties of [2-(3,5-dichlorophenyl)-1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-6-yl] 4-cyanobenzoate?
[2-(3,5-dichlorophenyl)-1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-6-yl] 4-cyanobenzoate has a molecular weight of 431.24 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dichlorophenyl)-1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-6-yl] 4-cyanobenzoate is sourced from PubChem (CID 10296370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).