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

C21H18ClN3O — CID 988336

IUPAC(1R)-1-(2-chlorophenyl)-2-naphthalen-1-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESO=C1N(c2cccc3ccccc23)[C@@H](c2ccccc2Cl)N2CCCN12
InChIInChI=1S/C21H18ClN3O/c22-18-11-4-3-10-17(18)20-23-13-6-14-24(23)21(26)25(20)19-12-5-8-15-7-1-2-9-16(15)19/h1-5,7-12,20H,6,13-14H2/t20-/m0/s1
InChIKeyGAMQBOPSALYWFG-FQEVSTJZSA-N
MW363.85 g/mol
LogP5.05
Rot. Bonds2

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

(1R)-1-(2-chlorophenyl)-2-naphthalen-1-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (PubChem CID 988336) has the molecular formula C21H18ClN3O and a molecular weight of 363.85 g/mol. Its IUPAC name is (1R)-1-(2-chlorophenyl)-2-naphthalen-1-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.

Molecular Properties

Compound Name(1R)-1-(2-chlorophenyl)-2-naphthalen-1-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
PubChem CID988336
Molecular FormulaC21H18ClN3O
Molecular Weight363.85 g/mol
Exact Mass363.11
IUPAC Name(1R)-1-(2-chlorophenyl)-2-naphthalen-1-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESO=C1N(c2cccc3ccccc23)[C@@H](c2ccccc2Cl)N2CCCN12
InChIInChI=1S/C21H18ClN3O/c22-18-11-4-3-10-17(18)20-23-13-6-14-24(23)21(26)25(20)19-12-5-8-15-7-1-2-9-16(15)19/h1-5,7-12,20H,6,13-14H2/t20-/m0/s1
InChIKeyGAMQBOPSALYWFG-FQEVSTJZSA-N
XLogP5.05
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.85
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-chlorophenyl)-2-naphthalen-1-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The IUPAC name of (1R)-1-(2-chlorophenyl)-2-naphthalen-1-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (CID 988336) is (1R)-1-(2-chlorophenyl)-2-naphthalen-1-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.
What is the SMILES notation for (1R)-1-(2-chlorophenyl)-2-naphthalen-1-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The canonical SMILES for (1R)-1-(2-chlorophenyl)-2-naphthalen-1-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is O=C1N(c2cccc3ccccc23)[C@@H](c2ccccc2Cl)N2CCCN12.
What is the InChIKey of (1R)-1-(2-chlorophenyl)-2-naphthalen-1-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The InChIKey is GAMQBOPSALYWFG-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18ClN3O/c22-18-11-4-3-10-17(18)20-23-13-6-14-24(23)21(26)25(20)19-12-5-8-15-7-1-2-9-16(15)19/h1-5,7-12,20H,6,13-14H2/t20-/m0/s1.
What are the key properties of (1R)-1-(2-chlorophenyl)-2-naphthalen-1-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
(1R)-1-(2-chlorophenyl)-2-naphthalen-1-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one has a molecular weight of 363.85 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-chlorophenyl)-2-naphthalen-1-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is sourced from PubChem (CID 988336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).