(3aS,4S,7aS)-6-amino-4-(2,4-dichlorophenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile

C20H13Cl2F3N4O — CID 51682016

IUPAC(3aS,4S,7aS)-6-amino-4-(2,4-dichlorophenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)O[C@H]2[C@H](C(C(F)(F)F)=NN2c2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H13Cl2F3N4O/c21-10-6-7-12(14(22)8-10)15-13(9-26)18(27)30-19-16(15)17(20(23,24)25)28-29(19)11-4-2-1-3-5-11/h1-8,15-16,19H,27H2/t15-,16+,19+/m1/s1
InChIKeyHUXGBZDILHAPAC-GJYPPUQNSA-N
MW453.25 g/mol
LogP5.18
Rot. Bonds2

About (3aS,4S,7aS)-6-amino-4-(2,4-dichlorophenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile

(3aS,4S,7aS)-6-amino-4-(2,4-dichlorophenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 51682016) has the molecular formula C20H13Cl2F3N4O and a molecular weight of 453.25 g/mol. Its IUPAC name is (3aS,4S,7aS)-6-amino-4-(2,4-dichlorophenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(3aS,4S,7aS)-6-amino-4-(2,4-dichlorophenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID51682016
Molecular FormulaC20H13Cl2F3N4O
Molecular Weight453.25 g/mol
Exact Mass452.04
IUPAC Name(3aS,4S,7aS)-6-amino-4-(2,4-dichlorophenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)O[C@H]2[C@H](C(C(F)(F)F)=NN2c2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H13Cl2F3N4O/c21-10-6-7-12(14(22)8-10)15-13(9-26)18(27)30-19-16(15)17(20(23,24)25)28-29(19)11-4-2-1-3-5-11/h1-8,15-16,19H,27H2/t15-,16+,19+/m1/s1
InChIKeyHUXGBZDILHAPAC-GJYPPUQNSA-N
XLogP5.18
TPSA74.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.25
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,4S,7aS)-6-amino-4-(2,4-dichlorophenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile with MolForge

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Related Compounds

(3aS,4R,7aR)-6-amino-4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 27046832
6-amino-4-[4-(dimethylamino)phenyl]-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 5061603
6-amino-4-(2,4-dichlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 5068329
(3aS,4R,7aR)-6-amino-3-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 51412875
6-amino-4-(2,5-dichlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4206305
(3aR,4R,7aS)-6-amino-4-(2-chlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40547096
6-amino-4-(2,4-dichlorophenyl)-1-phenyl-3-propan-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 45101085
6-amino-1-phenyl-4-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 2753710
(4S)-6-amino-3-tert-butyl-4-(2,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1089874
(5R)-7-amino-5-(2,4-dichlorophenyl)-2-(trifluoromethyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 135816955
(3aR,4S,7aS)-6-amino-4-phenyl-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40548715
2-amino-4-(2,4-dichlorophenyl)-4H-pyran-3,5-dicarbonitrile
CID 135121463

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aS)-6-amino-4-(2,4-dichlorophenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (3aS,4S,7aS)-6-amino-4-(2,4-dichlorophenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile (CID 51682016) is (3aS,4S,7aS)-6-amino-4-(2,4-dichlorophenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (3aS,4S,7aS)-6-amino-4-(2,4-dichlorophenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (3aS,4S,7aS)-6-amino-4-(2,4-dichlorophenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile is N#CC1=C(N)O[C@H]2[C@H](C(C(F)(F)F)=NN2c2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of (3aS,4S,7aS)-6-amino-4-(2,4-dichlorophenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is HUXGBZDILHAPAC-GJYPPUQNSA-N. The full InChI is InChI=1S/C20H13Cl2F3N4O/c21-10-6-7-12(14(22)8-10)15-13(9-26)18(27)30-19-16(15)17(20(23,24)25)28-29(19)11-4-2-1-3-5-11/h1-8,15-16,19H,27H2/t15-,16+,19+/m1/s1.
What are the key properties of (3aS,4S,7aS)-6-amino-4-(2,4-dichlorophenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile?
(3aS,4S,7aS)-6-amino-4-(2,4-dichlorophenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 453.25 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aS)-6-amino-4-(2,4-dichlorophenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 51682016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).