(4S)-6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(4-phenylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C28H24N4O3 — CID 1400415

IUPAC(4S)-6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(4-phenylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCOc1ccc(-c2[nH]nc3c2[C@@H](c2ccc(-c4ccccc4)cc2)C(C#N)=C(N)O3)cc1OC
InChIInChI=1S/C28H24N4O3/c1-3-34-22-14-13-20(15-23(22)33-2)26-25-24(21(16-29)27(30)35-28(25)32-31-26)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-15,24H,3,30H2,1-2H3,(H,31,32)/t24-/m0/s1
InChIKeyGQSMVLXDMBTAMM-DEOSSOPVSA-N
MW464.53 g/mol
LogP5.37
Rot. Bonds6

About (4S)-6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(4-phenylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(4-phenylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1400415) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is (4S)-6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(4-phenylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(4-phenylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1400415
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC Name(4S)-6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(4-phenylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCOc1ccc(-c2[nH]nc3c2[C@@H](c2ccc(-c4ccccc4)cc2)C(C#N)=C(N)O3)cc1OC
InChIInChI=1S/C28H24N4O3/c1-3-34-22-14-13-20(15-23(22)33-2)26-25-24(21(16-29)27(30)35-28(25)32-31-26)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-15,24H,3,30H2,1-2H3,(H,31,32)/t24-/m0/s1
InChIKeyGQSMVLXDMBTAMM-DEOSSOPVSA-N
XLogP5.37
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-4-(3,4-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3714032
(4R)-6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1405673
N-[4-[(4S)-6-amino-5-cyano-3-(4-ethoxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl]acetamide
CID 41035058
6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3845908
(4S)-6-amino-4-(3-butoxy-4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7241402
(4S)-6-amino-4-(3-ethoxy-4-propan-2-yloxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7236449
6-amino-3-(4-phenylphenyl)-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3309241
6-amino-3-(4-ethoxyphenyl)-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2945797
(4S)-6-amino-4-(4-ethoxy-3-methoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 951901
6-amino-4-(4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3125753
6-amino-4-(4-phenylphenyl)-3-(4-propoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3562980
(4S)-6-amino-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 28701247

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(4-phenylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(4-phenylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1400415) is (4S)-6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(4-phenylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(4-phenylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(4-phenylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CCOc1ccc(-c2[nH]nc3c2[C@@H](c2ccc(-c4ccccc4)cc2)C(C#N)=C(N)O3)cc1OC.
What is the InChIKey of (4S)-6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(4-phenylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is GQSMVLXDMBTAMM-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H24N4O3/c1-3-34-22-14-13-20(15-23(22)33-2)26-25-24(21(16-29)27(30)35-28(25)32-31-26)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-15,24H,3,30H2,1-2H3,(H,31,32)/t24-/m0/s1.
What are the key properties of (4S)-6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(4-phenylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(4-phenylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 464.53 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(4-phenylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1400415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).