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

C20H22N4O5 — CID 4081281

IUPAC[4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C(C)C)c32)cc(OC)c1OC(C)=O
InChIInChI=1S/C20H22N4O5/c1-9(2)17-16-15(12(8-21)19(22)29-20(16)24-23-17)11-6-13(26-4)18(28-10(3)25)14(7-11)27-5/h6-7,9,15H,22H2,1-5H3,(H,23,24)
InChIKeyTUJRCNAVJRBJCX-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.69
Rot. Bonds5

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

[4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate (PubChem CID 4081281) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is [4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate
PubChem CID4081281
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name[4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C(C)C)c32)cc(OC)c1OC(C)=O
InChIInChI=1S/C20H22N4O5/c1-9(2)17-16-15(12(8-21)19(22)29-20(16)24-23-17)11-6-13(26-4)18(28-10(3)25)14(7-11)27-5/h6-7,9,15H,22H2,1-5H3,(H,23,24)
InChIKeyTUJRCNAVJRBJCX-UHFFFAOYSA-N
XLogP2.69
TPSA132.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-6-amino-3-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1086198
[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
[4-[6-amino-5-cyano-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] acetate
CID 4268414
[4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate
CID 1088031
(4R)-6-amino-3,4-bis(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40906078
6-amino-4-(2,3-dimethoxyphenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3353568
[4-[6-amino-5-cyano-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] morpholine-4-carboxylate
CID 6737906
[4-[(4R)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate
CID 1212618
6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4039349
(4R)-6-amino-4-(furan-3-yl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40608116
(4S)-6-amino-4-(4-nitrophenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 672885

Frequently Asked Questions

What is the IUPAC name of [4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate?
The IUPAC name of [4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate (CID 4081281) is [4-(6-amino-5-cyano-3-propan-2-yl-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-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate?
The canonical SMILES for [4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate is COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C(C)C)c32)cc(OC)c1OC(C)=O.
What is the InChIKey of [4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate?
The InChIKey is TUJRCNAVJRBJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-9(2)17-16-15(12(8-21)19(22)29-20(16)24-23-17)11-6-13(26-4)18(28-10(3)25)14(7-11)27-5/h6-7,9,15H,22H2,1-5H3,(H,23,24).
What are the key properties of [4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate?
[4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate has a molecular weight of 398.42 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate is sourced from PubChem (CID 4081281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).