7-benzyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4,6-dihydropyrazolo[5,4-d][1,3]oxazine

C20H13Cl2F3N4O — CID 177084635

IUPAC7-benzyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4,6-dihydropyrazolo[5,4-d][1,3]oxazine
SMILES[C-]#[N+]c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c2c1COCN2Cc1ccccc1
InChIInChI=1S/C20H13Cl2F3N4O/c1-26-18-14-10-30-11-28(9-12-5-3-2-4-6-12)19(14)29(27-18)17-15(21)7-13(8-16(17)22)20(23,24)25/h2-8H,9-11H2
InChIKeyUNUCTQPPDOMANQ-UHFFFAOYSA-N
MW453.25 g/mol
LogP6.24
Rot. Bonds3

About 7-benzyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4,6-dihydropyrazolo[5,4-d][1,3]oxazine

7-benzyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4,6-dihydropyrazolo[5,4-d][1,3]oxazine (PubChem CID 177084635) has the molecular formula C20H13Cl2F3N4O and a molecular weight of 453.25 g/mol. Its IUPAC name is 7-benzyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4,6-dihydropyrazolo[5,4-d][1,3]oxazine.

Molecular Properties

Compound Name7-benzyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4,6-dihydropyrazolo[5,4-d][1,3]oxazine
PubChem CID177084635
Molecular FormulaC20H13Cl2F3N4O
Molecular Weight453.25 g/mol
Exact Mass452.04
IUPAC Name7-benzyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4,6-dihydropyrazolo[5,4-d][1,3]oxazine
SMILES[C-]#[N+]c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c2c1COCN2Cc1ccccc1
InChIInChI=1S/C20H13Cl2F3N4O/c1-26-18-14-10-30-11-28(9-12-5-3-2-4-6-12)19(14)29(27-18)17-15(21)7-13(8-16(17)22)20(23,24)25/h2-8H,9-11H2
InChIKeyUNUCTQPPDOMANQ-UHFFFAOYSA-N
XLogP6.24
TPSA34.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.25
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4,6-dihydropyrazolo[5,4-d][1,3]oxazine?
The IUPAC name of 7-benzyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4,6-dihydropyrazolo[5,4-d][1,3]oxazine (CID 177084635) is 7-benzyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4,6-dihydropyrazolo[5,4-d][1,3]oxazine.
What is the SMILES notation for 7-benzyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4,6-dihydropyrazolo[5,4-d][1,3]oxazine?
The canonical SMILES for 7-benzyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4,6-dihydropyrazolo[5,4-d][1,3]oxazine is [C-]#[N+]c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c2c1COCN2Cc1ccccc1.
What is the InChIKey of 7-benzyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4,6-dihydropyrazolo[5,4-d][1,3]oxazine?
The InChIKey is UNUCTQPPDOMANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F3N4O/c1-26-18-14-10-30-11-28(9-12-5-3-2-4-6-12)19(14)29(27-18)17-15(21)7-13(8-16(17)22)20(23,24)25/h2-8H,9-11H2.
What are the key properties of 7-benzyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4,6-dihydropyrazolo[5,4-d][1,3]oxazine?
7-benzyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4,6-dihydropyrazolo[5,4-d][1,3]oxazine has a molecular weight of 453.25 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4,6-dihydropyrazolo[5,4-d][1,3]oxazine is sourced from PubChem (CID 177084635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).