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

C14H9Cl2F3N4O — CID 5068329

IUPAC6-amino-4-(2,4-dichlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)OC2NN=C(C(F)(F)F)C2C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H9Cl2F3N4O/c15-5-1-2-6(8(16)3-5)9-7(4-20)12(21)24-13-10(9)11(22-23-13)14(17,18)19/h1-3,9-10,13,23H,21H2
InChIKeyJJNDNGHKOMXXBV-UHFFFAOYSA-N
MW377.15 g/mol
LogP3.26
Rot. Bonds1

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

6-amino-4-(2,4-dichlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 5068329) has the molecular formula C14H9Cl2F3N4O and a molecular weight of 377.15 g/mol. Its IUPAC name is 6-amino-4-(2,4-dichlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(2,4-dichlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID5068329
Molecular FormulaC14H9Cl2F3N4O
Molecular Weight377.15 g/mol
Exact Mass376.01
IUPAC Name6-amino-4-(2,4-dichlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)OC2NN=C(C(F)(F)F)C2C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H9Cl2F3N4O/c15-5-1-2-6(8(16)3-5)9-7(4-20)12(21)24-13-10(9)11(22-23-13)14(17,18)19/h1-3,9-10,13,23H,21H2
InChIKeyJJNDNGHKOMXXBV-UHFFFAOYSA-N
XLogP3.26
TPSA83.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.15
LogP ≤ 53.26
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
(3aR,4R,7aS)-6-amino-4-(2-chlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40547096
(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
(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,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
(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
2-amino-4-(2,4-dichlorophenyl)-4H-pyran-3,5-dicarbonitrile
CID 135121463

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(2,4-dichlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(2,4-dichlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 5068329) is 6-amino-4-(2,4-dichlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(2,4-dichlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(2,4-dichlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile is N#CC1=C(N)OC2NN=C(C(F)(F)F)C2C1c1ccc(Cl)cc1Cl.
What is the InChIKey of 6-amino-4-(2,4-dichlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is JJNDNGHKOMXXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F3N4O/c15-5-1-2-6(8(16)3-5)9-7(4-20)12(21)24-13-10(9)11(22-23-13)14(17,18)19/h1-3,9-10,13,23H,21H2.
What are the key properties of 6-amino-4-(2,4-dichlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-(2,4-dichlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 377.15 g/mol, XLogP of 3.26, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(2,4-dichlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 5068329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).