6-amino-4-[4-(dimethylamino)phenyl]-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile

C22H20F3N5O — CID 5061603

IUPAC6-amino-4-[4-(dimethylamino)phenyl]-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCN(C)c1ccc(C2C(C#N)=C(N)OC3C2C(C(F)(F)F)=NN3c2ccccc2)cc1
InChIInChI=1S/C22H20F3N5O/c1-29(2)14-10-8-13(9-11-14)17-16(12-26)20(27)31-21-18(17)19(22(23,24)25)28-30(21)15-6-4-3-5-7-15/h3-11,17-18,21H,27H2,1-2H3
InChIKeyFCOTVSBOAQUOKF-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.94
Rot. Bonds3

About 6-amino-4-[4-(dimethylamino)phenyl]-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-4-[4-(dimethylamino)phenyl]-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 5061603) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is 6-amino-4-[4-(dimethylamino)phenyl]-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-[4-(dimethylamino)phenyl]-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID5061603
Molecular FormulaC22H20F3N5O
Molecular Weight427.43 g/mol
Exact Mass427.16
IUPAC Name6-amino-4-[4-(dimethylamino)phenyl]-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCN(C)c1ccc(C2C(C#N)=C(N)OC3C2C(C(F)(F)F)=NN3c2ccccc2)cc1
InChIInChI=1S/C22H20F3N5O/c1-29(2)14-10-8-13(9-11-14)17-16(12-26)20(27)31-21-18(17)19(22(23,24)25)28-30(21)15-6-4-3-5-7-15/h3-11,17-18,21H,27H2,1-2H3
InChIKeyFCOTVSBOAQUOKF-UHFFFAOYSA-N
XLogP3.94
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[4-(dimethylamino)phenyl]-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-[4-(dimethylamino)phenyl]-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile (CID 5061603) is 6-amino-4-[4-(dimethylamino)phenyl]-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-[4-(dimethylamino)phenyl]-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-[4-(dimethylamino)phenyl]-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile is CN(C)c1ccc(C2C(C#N)=C(N)OC3C2C(C(F)(F)F)=NN3c2ccccc2)cc1.
What is the InChIKey of 6-amino-4-[4-(dimethylamino)phenyl]-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is FCOTVSBOAQUOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O/c1-29(2)14-10-8-13(9-11-14)17-16(12-26)20(27)31-21-18(17)19(22(23,24)25)28-30(21)15-6-4-3-5-7-15/h3-11,17-18,21H,27H2,1-2H3.
What are the key properties of 6-amino-4-[4-(dimethylamino)phenyl]-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-[4-(dimethylamino)phenyl]-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 427.43 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[4-(dimethylamino)phenyl]-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 5061603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).