(3aR,4S,7aS)-6-amino-4-phenyl-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile

C14H11F3N4O — CID 40548715

IUPAC(3aR,4S,7aS)-6-amino-4-phenyl-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)O[C@@H]2NN=C(C(F)(F)F)[C@H]2[C@H]1c1ccccc1
InChIInChI=1S/C14H11F3N4O/c15-14(16,17)11-10-9(7-4-2-1-3-5-7)8(6-18)12(19)22-13(10)21-20-11/h1-5,9-10,13,21H,19H2/t9-,10+,13-/m0/s1
InChIKeyZXKXTOPNRNSCHI-CWSCBRNRSA-N
MW308.26 g/mol
LogP1.96
Rot. Bonds1

About (3aR,4S,7aS)-6-amino-4-phenyl-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile

(3aR,4S,7aS)-6-amino-4-phenyl-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 40548715) has the molecular formula C14H11F3N4O and a molecular weight of 308.26 g/mol. Its IUPAC name is (3aR,4S,7aS)-6-amino-4-phenyl-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(3aR,4S,7aS)-6-amino-4-phenyl-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID40548715
Molecular FormulaC14H11F3N4O
Molecular Weight308.26 g/mol
Exact Mass308.09
IUPAC Name(3aR,4S,7aS)-6-amino-4-phenyl-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)O[C@@H]2NN=C(C(F)(F)F)[C@H]2[C@H]1c1ccccc1
InChIInChI=1S/C14H11F3N4O/c15-14(16,17)11-10-9(7-4-2-1-3-5-7)8(6-18)12(19)22-13(10)21-20-11/h1-5,9-10,13,21H,19H2/t9-,10+,13-/m0/s1
InChIKeyZXKXTOPNRNSCHI-CWSCBRNRSA-N
XLogP1.96
TPSA83.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,4S,7aS)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40546365
(3aR,4R,7aR)-6-amino-4-(4-methoxyphenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 124924462
(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-methoxyphenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40541316
(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,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-(2,5-dichlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4206305
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-4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 27046832
6-amino-4-(4-tert-butylphenyl)-3-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 74708897
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-phenyl-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 78199712

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aS)-6-amino-4-phenyl-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (3aR,4S,7aS)-6-amino-4-phenyl-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 40548715) is (3aR,4S,7aS)-6-amino-4-phenyl-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (3aR,4S,7aS)-6-amino-4-phenyl-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (3aR,4S,7aS)-6-amino-4-phenyl-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile is N#CC1=C(N)O[C@@H]2NN=C(C(F)(F)F)[C@H]2[C@H]1c1ccccc1.
What is the InChIKey of (3aR,4S,7aS)-6-amino-4-phenyl-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is ZXKXTOPNRNSCHI-CWSCBRNRSA-N. The full InChI is InChI=1S/C14H11F3N4O/c15-14(16,17)11-10-9(7-4-2-1-3-5-7)8(6-18)12(19)22-13(10)21-20-11/h1-5,9-10,13,21H,19H2/t9-,10+,13-/m0/s1.
What are the key properties of (3aR,4S,7aS)-6-amino-4-phenyl-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile?
(3aR,4S,7aS)-6-amino-4-phenyl-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 308.26 g/mol, XLogP of 1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aS)-6-amino-4-phenyl-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 40548715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).