(4S)-6-amino-3-(3,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C22H17F3N4O — CID 1006217

IUPAC(4S)-6-amino-3-(3,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1ccc(-c2[nH]nc3c2[C@@H](c2ccc(C(F)(F)F)cc2)C(C#N)=C(N)O3)cc1C
InChIInChI=1S/C22H17F3N4O/c1-11-3-4-14(9-12(11)2)19-18-17(13-5-7-15(8-6-13)22(23,24)25)16(10-26)20(27)30-21(18)29-28-19/h3-9,17H,27H2,1-2H3,(H,28,29)/t17-/m0/s1
InChIKeyJLOZWOKLORQRBD-KRWDZBQOSA-N
MW410.40 g/mol
LogP4.93
Rot. Bonds2

About (4S)-6-amino-3-(3,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-3-(3,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1006217) has the molecular formula C22H17F3N4O and a molecular weight of 410.40 g/mol. Its IUPAC name is (4S)-6-amino-3-(3,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-3-(3,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1006217
Molecular FormulaC22H17F3N4O
Molecular Weight410.40 g/mol
Exact Mass410.14
IUPAC Name(4S)-6-amino-3-(3,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1ccc(-c2[nH]nc3c2[C@@H](c2ccc(C(F)(F)F)cc2)C(C#N)=C(N)O3)cc1C
InChIInChI=1S/C22H17F3N4O/c1-11-3-4-14(9-12(11)2)19-18-17(13-5-7-15(8-6-13)22(23,24)25)16(10-26)20(27)30-21(18)29-28-19/h3-9,17H,27H2,1-2H3,(H,28,29)/t17-/m0/s1
InChIKeyJLOZWOKLORQRBD-KRWDZBQOSA-N
XLogP4.93
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-3-(3,4-dimethylphenyl)-4-(3-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2961969
(4R)-6-amino-3-(3,4-dimethylphenyl)-4-naphthalen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1006228
(4S)-6-amino-3-methyl-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 691815
6-amino-3-(4-ethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3957072
(4R)-6-amino-4-(4-tert-butylphenyl)-3-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1006103
6-amino-3-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4620955
(4R)-6-amino-4-(4-methylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 698789
(4R)-6-amino-3-(3,4-dichlorophenyl)-4-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 92848780
(4S)-6-amino-4-(4-fluorophenyl)-3-pyridin-4-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 704764
(4S)-6-amino-4-(4-ethylphenyl)-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1212687
(4R)-6-amino-3-naphthalen-2-yl-4-pyridin-4-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 993605
6-amino-3,4-bis(1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3279852

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-3-(3,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-3-(3,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1006217) is (4S)-6-amino-3-(3,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-3-(3,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-3-(3,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1ccc(-c2[nH]nc3c2[C@@H](c2ccc(C(F)(F)F)cc2)C(C#N)=C(N)O3)cc1C.
What is the InChIKey of (4S)-6-amino-3-(3,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is JLOZWOKLORQRBD-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H17F3N4O/c1-11-3-4-14(9-12(11)2)19-18-17(13-5-7-15(8-6-13)22(23,24)25)16(10-26)20(27)30-21(18)29-28-19/h3-9,17H,27H2,1-2H3,(H,28,29)/t17-/m0/s1.
What are the key properties of (4S)-6-amino-3-(3,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-3-(3,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 410.40 g/mol, XLogP of 4.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-3-(3,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1006217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).