6-amino-3-(3,4-dimethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile

C22H21F3N4O3 — CID 78223973

IUPAC6-amino-3-(3,4-dimethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1ccc(C2NNC3OC(N)=C(C#N)C(c4ccc(C(F)(F)F)cc4)C32)cc1OC
InChIInChI=1S/C22H21F3N4O3/c1-30-15-8-5-12(9-16(15)31-2)19-18-17(11-3-6-13(7-4-11)22(23,24)25)14(10-26)20(27)32-21(18)29-28-19/h3-9,17-19,21,28-29H,27H2,1-2H3
InChIKeyXIOHEGVDPLUWLI-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.32
Rot. Bonds4

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

6-amino-3-(3,4-dimethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 78223973) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is 6-amino-3-(3,4-dimethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3-(3,4-dimethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID78223973
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name6-amino-3-(3,4-dimethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1ccc(C2NNC3OC(N)=C(C#N)C(c4ccc(C(F)(F)F)cc4)C32)cc1OC
InChIInChI=1S/C22H21F3N4O3/c1-30-15-8-5-12(9-16(15)31-2)19-18-17(11-3-6-13(7-4-11)22(23,24)25)14(10-26)20(27)32-21(18)29-28-19/h3-9,17-19,21,28-29H,27H2,1-2H3
InChIKeyXIOHEGVDPLUWLI-UHFFFAOYSA-N
XLogP3.32
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 53448496
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6-amino-3-(1,3-benzodioxol-5-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 78213717
6-amino-4-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]-3-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
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CID 53447712
6-amino-3-methyl-4-naphthalen-2-yl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 71628541
6-amino-3-(1,3-benzodioxol-5-yl)-4-(3-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
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6-amino-3-(4-methoxyphenyl)-4-(2-propoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 53451582
6-amino-3-(methoxymethyl)-4-(2,4,5-trimethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 78255798
6-amino-3-(4-methoxyphenyl)-4-(2-propoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol
CID 134080462

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(3,4-dimethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-3-(3,4-dimethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 78223973) is 6-amino-3-(3,4-dimethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-3-(3,4-dimethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-3-(3,4-dimethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1ccc(C2NNC3OC(N)=C(C#N)C(c4ccc(C(F)(F)F)cc4)C32)cc1OC.
What is the InChIKey of 6-amino-3-(3,4-dimethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is XIOHEGVDPLUWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-30-15-8-5-12(9-16(15)31-2)19-18-17(11-3-6-13(7-4-11)22(23,24)25)14(10-26)20(27)32-21(18)29-28-19/h3-9,17-19,21,28-29H,27H2,1-2H3.
What are the key properties of 6-amino-3-(3,4-dimethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-3-(3,4-dimethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 446.43 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(3,4-dimethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 78223973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).