2-(3-chlorophenyl)-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one

C16H15ClN4O — CID 3989178

IUPAC2-(3-chlorophenyl)-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESO=C1N(c2cccc(Cl)c2)C(c2cccnc2)N2CCCN12
InChIInChI=1S/C16H15ClN4O/c17-13-5-1-6-14(10-13)21-15(12-4-2-7-18-11-12)19-8-3-9-20(19)16(21)22/h1-2,4-7,10-11,15H,3,8-9H2
InChIKeyPPNPSDICQWFWKR-UHFFFAOYSA-N
MW314.78 g/mol
LogP3.30
Rot. Bonds2

About 2-(3-chlorophenyl)-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one

2-(3-chlorophenyl)-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (PubChem CID 3989178) has the molecular formula C16H15ClN4O and a molecular weight of 314.78 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
PubChem CID3989178
Molecular FormulaC16H15ClN4O
Molecular Weight314.78 g/mol
Exact Mass314.09
IUPAC Name2-(3-chlorophenyl)-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESO=C1N(c2cccc(Cl)c2)C(c2cccnc2)N2CCCN12
InChIInChI=1S/C16H15ClN4O/c17-13-5-1-6-14(10-13)21-15(12-4-2-7-18-11-12)19-8-3-9-20(19)16(21)22/h1-2,4-7,10-11,15H,3,8-9H2
InChIKeyPPNPSDICQWFWKR-UHFFFAOYSA-N
XLogP3.30
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The IUPAC name of 2-(3-chlorophenyl)-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (CID 3989178) is 2-(3-chlorophenyl)-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.
What is the SMILES notation for 2-(3-chlorophenyl)-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The canonical SMILES for 2-(3-chlorophenyl)-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is O=C1N(c2cccc(Cl)c2)C(c2cccnc2)N2CCCN12.
What is the InChIKey of 2-(3-chlorophenyl)-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The InChIKey is PPNPSDICQWFWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O/c17-13-5-1-6-14(10-13)21-15(12-4-2-7-18-11-12)19-8-3-9-20(19)16(21)22/h1-2,4-7,10-11,15H,3,8-9H2.
What are the key properties of 2-(3-chlorophenyl)-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
2-(3-chlorophenyl)-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one has a molecular weight of 314.78 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is sourced from PubChem (CID 3989178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).