6-amino-4-(2,4-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol

C24H24Cl2N4O5 — CID 126477419

IUPAC6-amino-4-(2,4-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol
SMILESCCO.COc1cc(-c2[nH]nc3c2C(c2ccc(Cl)cc2Cl)C(C#N)=C(N)O3)cc(OC)c1OC
InChIInChI=1S/C22H18Cl2N4O4.C2H6O/c1-29-15-6-10(7-16(30-2)20(15)31-3)19-18-17(12-5-4-11(23)8-14(12)24)13(9-25)21(26)32-22(18)28-27-19;1-2-3/h4-8,17H,26H2,1-3H3,(H,27,28);3H,2H2,1H3
InChIKeyPTJXVSUVHOIBPF-UHFFFAOYSA-N
MW519.39 g/mol
LogP4.63
Rot. Bonds5

About 6-amino-4-(2,4-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol

6-amino-4-(2,4-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol (PubChem CID 126477419) has the molecular formula C24H24Cl2N4O5 and a molecular weight of 519.39 g/mol. Its IUPAC name is 6-amino-4-(2,4-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol.

Molecular Properties

Compound Name6-amino-4-(2,4-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol
PubChem CID126477419
Molecular FormulaC24H24Cl2N4O5
Molecular Weight519.39 g/mol
Exact Mass518.11
IUPAC Name6-amino-4-(2,4-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol
SMILESCCO.COc1cc(-c2[nH]nc3c2C(c2ccc(Cl)cc2Cl)C(C#N)=C(N)O3)cc(OC)c1OC
InChIInChI=1S/C22H18Cl2N4O4.C2H6O/c1-29-15-6-10(7-16(30-2)20(15)31-3)19-18-17(12-5-4-11(23)8-14(12)24)13(9-25)21(26)32-22(18)28-27-19;1-2-3/h4-8,17H,26H2,1-3H3,(H,27,28);3H,2H2,1H3
InChIKeyPTJXVSUVHOIBPF-UHFFFAOYSA-N
XLogP4.63
TPSA135.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.39
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1212319
(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-(2,4-dichlorophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1402428
(4S)-6-amino-4-(3,5-dichloro-2-methoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1202631
(4R)-6-amino-3,4-bis(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40906078
6-amino-4-(2,4-dichlorophenyl)-3-(3-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3555648
(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 98924555
6-amino-4-(3,5-dichloro-2-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 43819104
(4S)-6-amino-3-(4-fluorophenyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 41039822
6-amino-3-(4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3155373
6-amino-4-(3,5-dichloro-2-methoxyphenyl)-3-naphthalen-1-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 43819115
(4R)-6-amino-3-(4-chlorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1006069

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(2,4-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol?
The IUPAC name of 6-amino-4-(2,4-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol (CID 126477419) is 6-amino-4-(2,4-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol.
What is the SMILES notation for 6-amino-4-(2,4-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol?
The canonical SMILES for 6-amino-4-(2,4-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol is CCO.COc1cc(-c2[nH]nc3c2C(c2ccc(Cl)cc2Cl)C(C#N)=C(N)O3)cc(OC)c1OC.
What is the InChIKey of 6-amino-4-(2,4-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol?
The InChIKey is PTJXVSUVHOIBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O4.C2H6O/c1-29-15-6-10(7-16(30-2)20(15)31-3)19-18-17(12-5-4-11(23)8-14(12)24)13(9-25)21(26)32-22(18)28-27-19;1-2-3/h4-8,17H,26H2,1-3H3,(H,27,28);3H,2H2,1H3.
What are the key properties of 6-amino-4-(2,4-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol?
6-amino-4-(2,4-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol has a molecular weight of 519.39 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(2,4-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol is sourced from PubChem (CID 126477419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).