6-amino-1-phenyl-4-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C20H10Cl3F3N4O — CID 2753710

IUPAC6-amino-1-phenyl-4-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccc2)C1c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C20H10Cl3F3N4O/c21-9-6-12(22)15(13(23)7-9)14-11(8-27)18(28)31-19-16(14)17(20(24,25)26)29-30(19)10-4-2-1-3-5-10/h1-7,14H,28H2
InChIKeyAUDQHQPZJUABRT-UHFFFAOYSA-N
MW485.68 g/mol
LogP6.07
Rot. Bonds2

About 6-amino-1-phenyl-4-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-1-phenyl-4-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 2753710) has the molecular formula C20H10Cl3F3N4O and a molecular weight of 485.68 g/mol. Its IUPAC name is 6-amino-1-phenyl-4-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-1-phenyl-4-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID2753710
Molecular FormulaC20H10Cl3F3N4O
Molecular Weight485.68 g/mol
Exact Mass483.99
IUPAC Name6-amino-1-phenyl-4-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccc2)C1c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C20H10Cl3F3N4O/c21-9-6-12(22)15(13(23)7-9)14-11(8-27)18(28)31-19-16(14)17(20(24,25)26)29-30(19)10-4-2-1-3-5-10/h1-7,14H,28H2
InChIKeyAUDQHQPZJUABRT-UHFFFAOYSA-N
XLogP6.07
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.68
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-phenyl-4-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-1-phenyl-4-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 2753710) is 6-amino-1-phenyl-4-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-1-phenyl-4-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-1-phenyl-4-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is N#CC1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccc2)C1c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 6-amino-1-phenyl-4-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is AUDQHQPZJUABRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl3F3N4O/c21-9-6-12(22)15(13(23)7-9)14-11(8-27)18(28)31-19-16(14)17(20(24,25)26)29-30(19)10-4-2-1-3-5-10/h1-7,14H,28H2.
What are the key properties of 6-amino-1-phenyl-4-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-1-phenyl-4-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 485.68 g/mol, XLogP of 6.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-phenyl-4-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 2753710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).