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

C21H18ClN3O — CID 5091704

IUPAC1-(4-chlorophenyl)-2-naphthalen-1-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESO=C1N(c2cccc3ccccc23)C(c2ccc(Cl)cc2)N2CCCN12
InChIInChI=1S/C21H18ClN3O/c22-17-11-9-16(10-12-17)20-23-13-4-14-24(23)21(26)25(20)19-8-3-6-15-5-1-2-7-18(15)19/h1-3,5-12,20H,4,13-14H2
InChIKeyHQWTXOOWPXMPNR-UHFFFAOYSA-N
MW363.85 g/mol
LogP5.05
Rot. Bonds2

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

1-(4-chlorophenyl)-2-naphthalen-1-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (PubChem CID 5091704) has the molecular formula C21H18ClN3O and a molecular weight of 363.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-naphthalen-1-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-naphthalen-1-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
PubChem CID5091704
Molecular FormulaC21H18ClN3O
Molecular Weight363.85 g/mol
Exact Mass363.11
IUPAC Name1-(4-chlorophenyl)-2-naphthalen-1-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESO=C1N(c2cccc3ccccc23)C(c2ccc(Cl)cc2)N2CCCN12
InChIInChI=1S/C21H18ClN3O/c22-17-11-9-16(10-12-17)20-23-13-4-14-24(23)21(26)25(20)19-8-3-6-15-5-1-2-7-18(15)19/h1-3,5-12,20H,4,13-14H2
InChIKeyHQWTXOOWPXMPNR-UHFFFAOYSA-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 1-(4-chlorophenyl)-2-naphthalen-1-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The IUPAC name of 1-(4-chlorophenyl)-2-naphthalen-1-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (CID 5091704) is 1-(4-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 1-(4-chlorophenyl)-2-naphthalen-1-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-naphthalen-1-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is O=C1N(c2cccc3ccccc23)C(c2ccc(Cl)cc2)N2CCCN12.
What is the InChIKey of 1-(4-chlorophenyl)-2-naphthalen-1-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The InChIKey is HQWTXOOWPXMPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O/c22-17-11-9-16(10-12-17)20-23-13-4-14-24(23)21(26)25(20)19-8-3-6-15-5-1-2-7-18(15)19/h1-3,5-12,20H,4,13-14H2.
What are the key properties of 1-(4-chlorophenyl)-2-naphthalen-1-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
1-(4-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 1-(4-chlorophenyl)-2-naphthalen-1-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is sourced from PubChem (CID 5091704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).