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

C20H12ClF3N4O — CID 2753682

IUPAC6-amino-4-(2-chlorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccc2)C1c1ccccc1Cl
InChIInChI=1S/C20H12ClF3N4O/c21-14-9-5-4-8-12(14)15-13(10-25)18(26)29-19-16(15)17(20(22,23)24)27-28(19)11-6-2-1-3-7-11/h1-9,15H,26H2
InChIKeyQJOGDXARTPWYFA-UHFFFAOYSA-N
MW416.79 g/mol
LogP4.76
Rot. Bonds2

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

6-amino-4-(2-chlorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 2753682) has the molecular formula C20H12ClF3N4O and a molecular weight of 416.79 g/mol. Its IUPAC name is 6-amino-4-(2-chlorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(2-chlorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID2753682
Molecular FormulaC20H12ClF3N4O
Molecular Weight416.79 g/mol
Exact Mass416.07
IUPAC Name6-amino-4-(2-chlorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccc2)C1c1ccccc1Cl
InChIInChI=1S/C20H12ClF3N4O/c21-14-9-5-4-8-12(14)15-13(10-25)18(26)29-19-16(15)17(20(22,23)24)27-28(19)11-6-2-1-3-7-11/h1-9,15H,26H2
InChIKeyQJOGDXARTPWYFA-UHFFFAOYSA-N
XLogP4.76
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.79
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(2-chlorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(2-chlorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 2753682) is 6-amino-4-(2-chlorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(2-chlorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(2-chlorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is N#CC1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccc2)C1c1ccccc1Cl.
What is the InChIKey of 6-amino-4-(2-chlorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is QJOGDXARTPWYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N4O/c21-14-9-5-4-8-12(14)15-13(10-25)18(26)29-19-16(15)17(20(22,23)24)27-28(19)11-6-2-1-3-7-11/h1-9,15H,26H2.
What are the key properties of 6-amino-4-(2-chlorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-4-(2-chlorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 416.79 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(2-chlorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 2753682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).