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

C14H10ClF3N4O — CID 40547096

IUPAC(3aR,4R,7aS)-6-amino-4-(2-chlorophenyl)-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]1c1ccccc1Cl
InChIInChI=1S/C14H10ClF3N4O/c15-8-4-2-1-3-6(8)9-7(5-19)12(20)23-13-10(9)11(21-22-13)14(16,17)18/h1-4,9-10,13,22H,20H2/t9-,10+,13-/m0/s1
InChIKeySOVOGRRNXZFYMJ-CWSCBRNRSA-N
MW342.71 g/mol
LogP2.61
Rot. Bonds1

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

(3aR,4R,7aS)-6-amino-4-(2-chlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 40547096) has the molecular formula C14H10ClF3N4O and a molecular weight of 342.71 g/mol. Its IUPAC name is (3aR,4R,7aS)-6-amino-4-(2-chlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(3aR,4R,7aS)-6-amino-4-(2-chlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID40547096
Molecular FormulaC14H10ClF3N4O
Molecular Weight342.71 g/mol
Exact Mass342.05
IUPAC Name(3aR,4R,7aS)-6-amino-4-(2-chlorophenyl)-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]1c1ccccc1Cl
InChIInChI=1S/C14H10ClF3N4O/c15-8-4-2-1-3-6(8)9-7(5-19)12(20)23-13-10(9)11(21-22-13)14(16,17)18/h1-4,9-10,13,22H,20H2/t9-,10+,13-/m0/s1
InChIKeySOVOGRRNXZFYMJ-CWSCBRNRSA-N
XLogP2.61
TPSA83.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.71
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
(3aR,4S,7aS)-6-amino-4-phenyl-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40548715
(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
6-amino-4-(2-chlorophenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 71628556
(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
(4S)-6-amino-3-tert-butyl-4-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 701596
6-amino-4-(2-chlorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 2753682

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-6-amino-4-(2-chlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (3aR,4R,7aS)-6-amino-4-(2-chlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 40547096) is (3aR,4R,7aS)-6-amino-4-(2-chlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (3aR,4R,7aS)-6-amino-4-(2-chlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (3aR,4R,7aS)-6-amino-4-(2-chlorophenyl)-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]1c1ccccc1Cl.
What is the InChIKey of (3aR,4R,7aS)-6-amino-4-(2-chlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is SOVOGRRNXZFYMJ-CWSCBRNRSA-N. The full InChI is InChI=1S/C14H10ClF3N4O/c15-8-4-2-1-3-6(8)9-7(5-19)12(20)23-13-10(9)11(21-22-13)14(16,17)18/h1-4,9-10,13,22H,20H2/t9-,10+,13-/m0/s1.
What are the key properties of (3aR,4R,7aS)-6-amino-4-(2-chlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile?
(3aR,4R,7aS)-6-amino-4-(2-chlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 342.71 g/mol, XLogP of 2.61, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-6-amino-4-(2-chlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 40547096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).