(4S)-6-amino-3-(4-methoxyphenyl)-4-[3-[(3-methylphenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C28H24N4O3 — CID 51617689

IUPAC(4S)-6-amino-3-(4-methoxyphenyl)-4-[3-[(3-methylphenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1ccc(-c2[nH]nc3c2[C@@H](c2cccc(OCc4cccc(C)c4)c2)C(C#N)=C(N)O3)cc1
InChIInChI=1S/C28H24N4O3/c1-17-5-3-6-18(13-17)16-34-22-8-4-7-20(14-22)24-23(15-29)27(30)35-28-25(24)26(31-32-28)19-9-11-21(33-2)12-10-19/h3-14,24H,16,30H2,1-2H3,(H,31,32)/t24-/m0/s1
InChIKeyMMFAPAKZQWCHJZ-DEOSSOPVSA-N
MW464.53 g/mol
LogP5.19
Rot. Bonds6

About (4S)-6-amino-3-(4-methoxyphenyl)-4-[3-[(3-methylphenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-3-(4-methoxyphenyl)-4-[3-[(3-methylphenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 51617689) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is (4S)-6-amino-3-(4-methoxyphenyl)-4-[3-[(3-methylphenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-3-(4-methoxyphenyl)-4-[3-[(3-methylphenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID51617689
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC Name(4S)-6-amino-3-(4-methoxyphenyl)-4-[3-[(3-methylphenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1ccc(-c2[nH]nc3c2[C@@H](c2cccc(OCc4cccc(C)c4)c2)C(C#N)=C(N)O3)cc1
InChIInChI=1S/C28H24N4O3/c1-17-5-3-6-18(13-17)16-34-22-8-4-7-20(14-22)24-23(15-29)27(30)35-28-25(24)26(31-32-28)19-9-11-21(33-2)12-10-19/h3-14,24H,16,30H2,1-2H3,(H,31,32)/t24-/m0/s1
InChIKeyMMFAPAKZQWCHJZ-DEOSSOPVSA-N
XLogP5.19
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 ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-6-amino-3-(3-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1397745
(4S)-6-amino-3,4-bis(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1401783
6-amino-4-(2,4-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3779676
(4R)-6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1405673
6-amino-3-(methoxymethyl)-4-(3-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4237700
6-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 22330918
6-amino-4-(4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3125753
(4R)-6-amino-4-(3-hydroxyphenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1394587
(4R)-6-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 978930
(4S)-6-amino-4-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7119468
(4R)-6-amino-4-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7119463
6-amino-4-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3814864

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-3-(4-methoxyphenyl)-4-[3-[(3-methylphenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-3-(4-methoxyphenyl)-4-[3-[(3-methylphenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 51617689) is (4S)-6-amino-3-(4-methoxyphenyl)-4-[3-[(3-methylphenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-3-(4-methoxyphenyl)-4-[3-[(3-methylphenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-3-(4-methoxyphenyl)-4-[3-[(3-methylphenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1ccc(-c2[nH]nc3c2[C@@H](c2cccc(OCc4cccc(C)c4)c2)C(C#N)=C(N)O3)cc1.
What is the InChIKey of (4S)-6-amino-3-(4-methoxyphenyl)-4-[3-[(3-methylphenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is MMFAPAKZQWCHJZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H24N4O3/c1-17-5-3-6-18(13-17)16-34-22-8-4-7-20(14-22)24-23(15-29)27(30)35-28-25(24)26(31-32-28)19-9-11-21(33-2)12-10-19/h3-14,24H,16,30H2,1-2H3,(H,31,32)/t24-/m0/s1.
What are the key properties of (4S)-6-amino-3-(4-methoxyphenyl)-4-[3-[(3-methylphenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-3-(4-methoxyphenyl)-4-[3-[(3-methylphenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 464.53 g/mol, XLogP of 5.19, 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-methoxyphenyl)-4-[3-[(3-methylphenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 51617689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).