2-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione

C12H12ClN3O2 — CID 13093977

IUPAC2-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
SMILESCC1CCn2c(=O)n(-c3ccc(Cl)cc3)c(=O)n21
InChIInChI=1S/C12H12ClN3O2/c1-8-6-7-14-11(17)15(12(18)16(8)14)10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3
InChIKeySIFPELKALVQQTN-UHFFFAOYSA-N
MW265.70 g/mol
LogP1.42
Rot. Bonds1

About 2-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione

2-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione (PubChem CID 13093977) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
PubChem CID13093977
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name2-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
SMILESCC1CCn2c(=O)n(-c3ccc(Cl)cc3)c(=O)n21
InChIInChI=1S/C12H12ClN3O2/c1-8-6-7-14-11(17)15(12(18)16(8)14)10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3
InChIKeySIFPELKALVQQTN-UHFFFAOYSA-N
XLogP1.42
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
The IUPAC name of 2-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione (CID 13093977) is 2-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione.
What is the SMILES notation for 2-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
The canonical SMILES for 2-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione is CC1CCn2c(=O)n(-c3ccc(Cl)cc3)c(=O)n21.
What is the InChIKey of 2-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
The InChIKey is SIFPELKALVQQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-8-6-7-14-11(17)15(12(18)16(8)14)10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
2-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione has a molecular weight of 265.70 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione is sourced from PubChem (CID 13093977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).