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

C22H18Cl2N4O4 — CID 1202631

IUPAC(4S)-6-amino-4-(3,5-dichloro-2-methoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1ccc(-c2[nH]nc3c2[C@@H](c2cc(Cl)cc(Cl)c2OC)C(C#N)=C(N)O3)cc1OC
InChIInChI=1S/C22H18Cl2N4O4/c1-29-15-5-4-10(6-16(15)30-2)19-18-17(12-7-11(23)8-14(24)20(12)31-3)13(9-25)21(26)32-22(18)28-27-19/h4-8,17H,26H2,1-3H3,(H,27,28)/t17-/m0/s1
InChIKeyQBESGNYLYZLINL-KRWDZBQOSA-N
MW473.32 g/mol
LogP4.63
Rot. Bonds5

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

(4S)-6-amino-4-(3,5-dichloro-2-methoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1202631) has the molecular formula C22H18Cl2N4O4 and a molecular weight of 473.32 g/mol. Its IUPAC name is (4S)-6-amino-4-(3,5-dichloro-2-methoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-(3,5-dichloro-2-methoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1202631
Molecular FormulaC22H18Cl2N4O4
Molecular Weight473.32 g/mol
Exact Mass472.07
IUPAC Name(4S)-6-amino-4-(3,5-dichloro-2-methoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1ccc(-c2[nH]nc3c2[C@@H](c2cc(Cl)cc(Cl)c2OC)C(C#N)=C(N)O3)cc1OC
InChIInChI=1S/C22H18Cl2N4O4/c1-29-15-5-4-10(6-16(15)30-2)19-18-17(12-7-11(23)8-14(24)20(12)31-3)13(9-25)21(26)32-22(18)28-27-19/h4-8,17H,26H2,1-3H3,(H,27,28)/t17-/m0/s1
InChIKeyQBESGNYLYZLINL-KRWDZBQOSA-N
XLogP4.63
TPSA115.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.32
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-amino-4-(3,5-dichloro-2-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 43819104
6-amino-4-(3,5-dichloro-2-methoxyphenyl)-3-naphthalen-1-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 43819115
6-amino-4-(2,4-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol
CID 126477419
(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 98924555
(4R)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1212318
(4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1212319
(4S)-6-amino-4-(3-bromo-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1006063
(4S)-6-amino-3-(4-fluorophenyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 41039822
6-amino-4-(3,4-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3714032
(4S)-6-amino-4-(2,4-dichlorophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1402428
6-amino-3-(1,3-benzodioxol-5-yl)-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 6737921
(4R)-6-amino-3,4-bis(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40906078

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-(3,5-dichloro-2-methoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-(3,5-dichloro-2-methoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1202631) is (4S)-6-amino-4-(3,5-dichloro-2-methoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-(3,5-dichloro-2-methoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-(3,5-dichloro-2-methoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1ccc(-c2[nH]nc3c2[C@@H](c2cc(Cl)cc(Cl)c2OC)C(C#N)=C(N)O3)cc1OC.
What is the InChIKey of (4S)-6-amino-4-(3,5-dichloro-2-methoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is QBESGNYLYZLINL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H18Cl2N4O4/c1-29-15-5-4-10(6-16(15)30-2)19-18-17(12-7-11(23)8-14(24)20(12)31-3)13(9-25)21(26)32-22(18)28-27-19/h4-8,17H,26H2,1-3H3,(H,27,28)/t17-/m0/s1.
What are the key properties of (4S)-6-amino-4-(3,5-dichloro-2-methoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-4-(3,5-dichloro-2-methoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 473.32 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-4-(3,5-dichloro-2-methoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1202631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).