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

C21H17F3N4O — CID 27046832

IUPAC(3aS,4R,7aR)-6-amino-4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1ccc([C@@H]2C(C#N)=C(N)O[C@@H]3[C@@H]2C(C(F)(F)F)=NN3c2ccccc2)cc1
InChIInChI=1S/C21H17F3N4O/c1-12-7-9-13(10-8-12)16-15(11-25)19(26)29-20-17(16)18(21(22,23)24)27-28(20)14-5-3-2-4-6-14/h2-10,16-17,20H,26H2,1H3/t16-,17+,20-/m1/s1
InChIKeyOYBRLNLLOLUPME-FUHIMQAGSA-N
MW398.39 g/mol
LogP4.18
Rot. Bonds2

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

(3aS,4R,7aR)-6-amino-4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 27046832) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is (3aS,4R,7aR)-6-amino-4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(3aS,4R,7aR)-6-amino-4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID27046832
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name(3aS,4R,7aR)-6-amino-4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1ccc([C@@H]2C(C#N)=C(N)O[C@@H]3[C@@H]2C(C(F)(F)F)=NN3c2ccccc2)cc1
InChIInChI=1S/C21H17F3N4O/c1-12-7-9-13(10-8-12)16-15(11-25)19(26)29-20-17(16)18(21(22,23)24)27-28(20)14-5-3-2-4-6-14/h2-10,16-17,20H,26H2,1H3/t16-,17+,20-/m1/s1
InChIKeyOYBRLNLLOLUPME-FUHIMQAGSA-N
XLogP4.18
TPSA74.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

6-amino-4-[4-(dimethylamino)phenyl]-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 5061603
(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
(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
(3aR,4S,7aS)-6-amino-4-phenyl-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40548715
(3aR,4R,7aR)-6-amino-4-(4-methoxyphenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 124924462
(3aS,4S,7aS)-6-amino-4-(4-methoxyphenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40541316
(3aR,4R,7aS)-6-amino-4-[4-(dimethylamino)phenyl]-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40526999
(3aS,4S,7aS)-6-amino-4-[4-(dimethylamino)phenyl]-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40526995
(3aR,4S,7aS)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40546365
(4R)-6-amino-4-(4-methylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 698789
(2S,3S)-2-acetyl-5-amino-3-phenyl-2,3-dihydrofuran-4-carbonitrile
CID 102493361
2-amino-5,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carbonitrile
CID 67684352

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-6-amino-4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (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) is (3aS,4R,7aR)-6-amino-4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (3aS,4R,7aR)-6-amino-4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (3aS,4R,7aR)-6-amino-4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile is Cc1ccc([C@@H]2C(C#N)=C(N)O[C@@H]3[C@@H]2C(C(F)(F)F)=NN3c2ccccc2)cc1.
What is the InChIKey of (3aS,4R,7aR)-6-amino-4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is OYBRLNLLOLUPME-FUHIMQAGSA-N. The full InChI is InChI=1S/C21H17F3N4O/c1-12-7-9-13(10-8-12)16-15(11-25)19(26)29-20-17(16)18(21(22,23)24)27-28(20)14-5-3-2-4-6-14/h2-10,16-17,20H,26H2,1H3/t16-,17+,20-/m1/s1.
What are the key properties of (3aS,4R,7aR)-6-amino-4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile?
(3aS,4R,7aR)-6-amino-4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 398.39 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-6-amino-4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 27046832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).