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'}

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Related Compounds

6-amino-1-phenyl-4-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 2753710
(4S)-6-amino-4-(4-hydroxyphenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 7173172
(4R)-6-amino-4-(5-bromo-2-fluorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1114934
6-amino-4-(2,4-dichlorophenyl)-1-phenyl-3-propan-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 45101085
6-amino-3-methyl-4-(2-methylphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 3123533
6-amino-4-(2-iodophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 21177783
6-amino-3-methyl-4-naphthalen-1-yl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 2839102
(4R)-6-amino-4-(2-bromophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1114946
(4R)-6-amino-4-(3,4-dichlorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983475
6-amino-3-methyl-1-phenyl-4-quinolin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 3154849
6-amino-1-(3-chlorophenyl)-4-(2-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 2910963
(4R)-6-amino-4-(2-bromo-6-chlorophenyl)-1-phenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 51566972

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).