[4-[6-amino-5-cyano-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] acetate

C24H22N4O6 — CID 4268414

IUPAC[4-[6-amino-5-cyano-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cccc(-c2[nH]nc3c2C(c2cc(OC)c(OC(C)=O)c(OC)c2)C(C#N)=C(N)O3)c1
InChIInChI=1S/C24H22N4O6/c1-12(29)33-22-17(31-3)9-14(10-18(22)32-4)19-16(11-25)23(26)34-24-20(19)21(27-28-24)13-6-5-7-15(8-13)30-2/h5-10,19H,26H2,1-4H3,(H,27,28)
InChIKeyWENDJCHIYQRWFM-UHFFFAOYSA-N
MW462.46 g/mol
LogP3.25
Rot. Bonds6

About [4-[6-amino-5-cyano-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] acetate

[4-[6-amino-5-cyano-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] acetate (PubChem CID 4268414) has the molecular formula C24H22N4O6 and a molecular weight of 462.46 g/mol. Its IUPAC name is [4-[6-amino-5-cyano-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[6-amino-5-cyano-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] acetate
PubChem CID4268414
Molecular FormulaC24H22N4O6
Molecular Weight462.46 g/mol
Exact Mass462.15
IUPAC Name[4-[6-amino-5-cyano-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cccc(-c2[nH]nc3c2C(c2cc(OC)c(OC(C)=O)c(OC)c2)C(C#N)=C(N)O3)c1
InChIInChI=1S/C24H22N4O6/c1-12(29)33-22-17(31-3)9-14(10-18(22)32-4)19-16(11-25)23(26)34-24-20(19)21(27-28-24)13-6-5-7-15(8-13)30-2/h5-10,19H,26H2,1-4H3,(H,27,28)
InChIKeyWENDJCHIYQRWFM-UHFFFAOYSA-N
XLogP3.25
TPSA141.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3830814
(4S)-6-amino-4-(4-hydroxy-3-methoxyphenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1398676
(4S)-6-amino-3,4-bis(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1401783
(4R)-6-amino-4-(3-hydroxy-4-methoxyphenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1390738
[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate
CID 2888649
[4-[(4S)-6-amino-5-cyano-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] acetate
CID 1038747
(4R)-6-amino-4-(3-hydroxyphenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1394587
[4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate
CID 4081281
(4R)-6-amino-4-(3-fluorophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1400252
2-[2-[6-amino-5-cyano-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-6-methoxyphenoxy]acetamide
CID 3618968
6-amino-3-(4-phenylphenyl)-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3309241
[4-[6-amino-5-cyano-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] thiophene-2-carboxylate
CID 5164995

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-cyano-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] acetate?
The IUPAC name of [4-[6-amino-5-cyano-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] acetate (CID 4268414) is [4-[6-amino-5-cyano-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] acetate.
What is the SMILES notation for [4-[6-amino-5-cyano-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] acetate?
The canonical SMILES for [4-[6-amino-5-cyano-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] acetate is COc1cccc(-c2[nH]nc3c2C(c2cc(OC)c(OC(C)=O)c(OC)c2)C(C#N)=C(N)O3)c1.
What is the InChIKey of [4-[6-amino-5-cyano-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] acetate?
The InChIKey is WENDJCHIYQRWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O6/c1-12(29)33-22-17(31-3)9-14(10-18(22)32-4)19-16(11-25)23(26)34-24-20(19)21(27-28-24)13-6-5-7-15(8-13)30-2/h5-10,19H,26H2,1-4H3,(H,27,28).
What are the key properties of [4-[6-amino-5-cyano-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] acetate?
[4-[6-amino-5-cyano-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] acetate has a molecular weight of 462.46 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-cyano-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] acetate is sourced from PubChem (CID 4268414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).