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

C21H17F3N4O — CID 51412875

IUPAC(3aS,4R,7aR)-6-amino-3-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCC1=NN(c2ccccc2)[C@@H]2OC(N)=C(C#N)[C@@H](c3ccc(C(F)(F)F)cc3)[C@@H]12
InChIInChI=1S/C21H17F3N4O/c1-12-17-18(13-7-9-14(10-8-13)21(22,23)24)16(11-25)19(26)29-20(17)28(27-12)15-5-3-2-4-6-15/h2-10,17-18,20H,26H2,1H3/t17-,18-,20-/m1/s1
InChIKeyNZXNSIKKFXMYFR-QWFCFKBJSA-N
MW398.39 g/mol
LogP4.35
Rot. Bonds2

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

(3aS,4R,7aR)-6-amino-3-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 51412875) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is (3aS,4R,7aR)-6-amino-3-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(3aS,4R,7aR)-6-amino-3-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID51412875
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name(3aS,4R,7aR)-6-amino-3-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCC1=NN(c2ccccc2)[C@@H]2OC(N)=C(C#N)[C@@H](c3ccc(C(F)(F)F)cc3)[C@@H]12
InChIInChI=1S/C21H17F3N4O/c1-12-17-18(13-7-9-14(10-8-13)21(22,23)24)16(11-25)19(26)29-20(17)28(27-12)15-5-3-2-4-6-15/h2-10,17-18,20H,26H2,1H3/t17-,18-,20-/m1/s1
InChIKeyNZXNSIKKFXMYFR-QWFCFKBJSA-N
XLogP4.35
TPSA74.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,4R,7aR)-6-amino-4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 27046832
6-amino-4-[4-(dimethylamino)phenyl]-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 5061603
(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
2-amino-5,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carbonitrile
CID 67684352
(3aR,4S,7aS)-6-amino-4-phenyl-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40548715
4,17-dimethyl-6,15-bis[4-(trifluoromethyl)phenyl]-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),4,8,10,12,16-heptaene-5,16-dicarbonitrile
CID 58465422
6-amino-4-(4-tert-butylphenyl)-3-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 74708897
benzyl (4S)-6-amino-5-cyano-2-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 1035862
(4S)-6-amino-3-methyl-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 691815
(4S)-2-amino-6-methyl-5,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 51607788
(2S,3S)-2-acetyl-5-amino-3-phenyl-2,3-dihydrofuran-4-carbonitrile
CID 102493361
6-amino-4-(4-tert-butylphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 50884017

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-6-amino-3-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (3aS,4R,7aR)-6-amino-3-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile (CID 51412875) is (3aS,4R,7aR)-6-amino-3-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (3aS,4R,7aR)-6-amino-3-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (3aS,4R,7aR)-6-amino-3-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile is CC1=NN(c2ccccc2)[C@@H]2OC(N)=C(C#N)[C@@H](c3ccc(C(F)(F)F)cc3)[C@@H]12.
What is the InChIKey of (3aS,4R,7aR)-6-amino-3-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is NZXNSIKKFXMYFR-QWFCFKBJSA-N. The full InChI is InChI=1S/C21H17F3N4O/c1-12-17-18(13-7-9-14(10-8-13)21(22,23)24)16(11-25)19(26)29-20(17)28(27-12)15-5-3-2-4-6-15/h2-10,17-18,20H,26H2,1H3/t17-,18-,20-/m1/s1.
What are the key properties of (3aS,4R,7aR)-6-amino-3-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile?
(3aS,4R,7aR)-6-amino-3-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 398.39 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-6-amino-3-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 51412875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).