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

C14H11F3N4O2 — CID 40546365

IUPAC(3aR,4S,7aS)-6-amino-4-(4-hydroxyphenyl)-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]1c1ccc(O)cc1
InChIInChI=1S/C14H11F3N4O2/c15-14(16,17)11-10-9(6-1-3-7(22)4-2-6)8(5-18)12(19)23-13(10)21-20-11/h1-4,9-10,13,21-22H,19H2/t9-,10+,13-/m0/s1
InChIKeyKGRHWIGWTSSMDC-CWSCBRNRSA-N
MW324.26 g/mol
LogP1.66
Rot. Bonds1

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

(3aR,4S,7aS)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 40546365) has the molecular formula C14H11F3N4O2 and a molecular weight of 324.26 g/mol. Its IUPAC name is (3aR,4S,7aS)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(3aR,4S,7aS)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID40546365
Molecular FormulaC14H11F3N4O2
Molecular Weight324.26 g/mol
Exact Mass324.08
IUPAC Name(3aR,4S,7aS)-6-amino-4-(4-hydroxyphenyl)-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]1c1ccc(O)cc1
InChIInChI=1S/C14H11F3N4O2/c15-14(16,17)11-10-9(6-1-3-7(22)4-2-6)8(5-18)12(19)23-13(10)21-20-11/h1-4,9-10,13,21-22H,19H2/t9-,10+,13-/m0/s1
InChIKeyKGRHWIGWTSSMDC-CWSCBRNRSA-N
XLogP1.66
TPSA103.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3aR,4S,7aS)-6-amino-4-phenyl-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40548715
(3aR,4R,7aS)-6-amino-4-[4-(dimethylamino)phenyl]-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40526999
(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
(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
(4S)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 941426
(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
4,7-diamino-5-(4-hydroxyphenyl)-2-methyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 23906215
6-amino-4-(4-cyanophenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 71628567

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aS)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (3aR,4S,7aS)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 40546365) is (3aR,4S,7aS)-6-amino-4-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (3aR,4S,7aS)-6-amino-4-(4-hydroxyphenyl)-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]1c1ccc(O)cc1.
What is the InChIKey of (3aR,4S,7aS)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is KGRHWIGWTSSMDC-CWSCBRNRSA-N. The full InChI is InChI=1S/C14H11F3N4O2/c15-14(16,17)11-10-9(6-1-3-7(22)4-2-6)8(5-18)12(19)23-13(10)21-20-11/h1-4,9-10,13,21-22H,19H2/t9-,10+,13-/m0/s1.
What are the key properties of (3aR,4S,7aS)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile?
(3aR,4S,7aS)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 324.26 g/mol, XLogP of 1.66, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aS)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 40546365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).