3-(benzhydrylideneamino)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(methoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C28H22ClF3N4O2 — CID 118861711

IUPAC3-(benzhydrylideneamino)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(methoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCOCC1CN(c2ccc(C(F)(F)F)c(Cl)c2)C(=O)c2c(N=C(c3ccccc3)c3ccccc3)cnn21
InChIInChI=1S/C28H22ClF3N4O2/c1-38-17-21-16-35(20-12-13-22(23(29)14-20)28(30,31)32)27(37)26-24(15-33-36(21)26)34-25(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21H,16-17H2,1H3
InChIKeyXYKZTQZLZNOBNH-UHFFFAOYSA-N
MW538.96 g/mol
LogP6.57
Rot. Bonds6

About 3-(benzhydrylideneamino)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(methoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

3-(benzhydrylideneamino)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(methoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 118861711) has the molecular formula C28H22ClF3N4O2 and a molecular weight of 538.96 g/mol. Its IUPAC name is 3-(benzhydrylideneamino)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(methoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name3-(benzhydrylideneamino)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(methoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID118861711
Molecular FormulaC28H22ClF3N4O2
Molecular Weight538.96 g/mol
Exact Mass538.14
IUPAC Name3-(benzhydrylideneamino)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(methoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCOCC1CN(c2ccc(C(F)(F)F)c(Cl)c2)C(=O)c2c(N=C(c3ccccc3)c3ccccc3)cnn21
InChIInChI=1S/C28H22ClF3N4O2/c1-38-17-21-16-35(20-12-13-22(23(29)14-20)28(30,31)32)27(37)26-24(15-33-36(21)26)34-25(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21H,16-17H2,1H3
InChIKeyXYKZTQZLZNOBNH-UHFFFAOYSA-N
XLogP6.57
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.96
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzhydrylideneamino)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(methoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 3-(benzhydrylideneamino)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(methoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 118861711) is 3-(benzhydrylideneamino)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(methoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 3-(benzhydrylideneamino)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(methoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 3-(benzhydrylideneamino)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(methoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is COCC1CN(c2ccc(C(F)(F)F)c(Cl)c2)C(=O)c2c(N=C(c3ccccc3)c3ccccc3)cnn21.
What is the InChIKey of 3-(benzhydrylideneamino)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(methoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is XYKZTQZLZNOBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF3N4O2/c1-38-17-21-16-35(20-12-13-22(23(29)14-20)28(30,31)32)27(37)26-24(15-33-36(21)26)34-25(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21H,16-17H2,1H3.
What are the key properties of 3-(benzhydrylideneamino)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(methoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
3-(benzhydrylideneamino)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(methoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 538.96 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzhydrylideneamino)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(methoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 118861711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).