[4-[(4R)-6-amino-5-cyano-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-ethoxyphenyl] 3-methoxybenzoate

C26H26N4O5 — CID 2202323

IUPAC[4-[(4R)-6-amino-5-cyano-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-ethoxyphenyl] 3-methoxybenzoate
SMILESCCCc1[nH]nc2c1[C@H](c1ccc(OC(=O)c3cccc(OC)c3)c(OCC)c1)C(C#N)=C(N)O2
InChIInChI=1S/C26H26N4O5/c1-4-7-19-23-22(18(14-27)24(28)35-25(23)30-29-19)15-10-11-20(21(13-15)33-5-2)34-26(31)16-8-6-9-17(12-16)32-3/h6,8-13,22H,4-5,7,28H2,1-3H3,(H,29,30)/t22-/m1/s1
InChIKeyMKCIBIJISBYMGQ-JOCHJYFZSA-N
MW474.52 g/mol
LogP4.21
Rot. Bonds8

About [4-[(4R)-6-amino-5-cyano-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-ethoxyphenyl] 3-methoxybenzoate

[4-[(4R)-6-amino-5-cyano-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-ethoxyphenyl] 3-methoxybenzoate (PubChem CID 2202323) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is [4-[(4R)-6-amino-5-cyano-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-ethoxyphenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[4-[(4R)-6-amino-5-cyano-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-ethoxyphenyl] 3-methoxybenzoate
PubChem CID2202323
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name[4-[(4R)-6-amino-5-cyano-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-ethoxyphenyl] 3-methoxybenzoate
SMILESCCCc1[nH]nc2c1[C@H](c1ccc(OC(=O)c3cccc(OC)c3)c(OCC)c1)C(C#N)=C(N)O2
InChIInChI=1S/C26H26N4O5/c1-4-7-19-23-22(18(14-27)24(28)35-25(23)30-29-19)15-10-11-20(21(13-15)33-5-2)34-26(31)16-8-6-9-17(12-16)32-3/h6,8-13,22H,4-5,7,28H2,1-3H3,(H,29,30)/t22-/m1/s1
InChIKeyMKCIBIJISBYMGQ-JOCHJYFZSA-N
XLogP4.21
TPSA132.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[(4R)-6-amino-5-cyano-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-ethoxyphenyl] 3-methoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

(4S)-6-amino-4-(3,4-diethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1086266
(4R)-6-amino-4-(3,4-diethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1086265
2-[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2-ethoxyphenoxy]-N-(3-methoxyphenyl)acetamide
CID 4542743
(4R)-6-amino-4-(2-ethoxy-4-hydroxyphenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 701227
ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 1086184
6-amino-4-(4-cyclopentyloxy-3-methoxyphenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 11838692
(4S)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40572658
(4R)-6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1405673
(4S)-6-amino-4-(4-ethoxy-3-methoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 951901
(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 673015
6-amino-4-(2-methoxyphenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 645658
6-amino-4-(3-ethoxy-4-propoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3154779

Frequently Asked Questions

What is the IUPAC name of [4-[(4R)-6-amino-5-cyano-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-ethoxyphenyl] 3-methoxybenzoate?
The IUPAC name of [4-[(4R)-6-amino-5-cyano-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-ethoxyphenyl] 3-methoxybenzoate (CID 2202323) is [4-[(4R)-6-amino-5-cyano-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-ethoxyphenyl] 3-methoxybenzoate.
What is the SMILES notation for [4-[(4R)-6-amino-5-cyano-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-ethoxyphenyl] 3-methoxybenzoate?
The canonical SMILES for [4-[(4R)-6-amino-5-cyano-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-ethoxyphenyl] 3-methoxybenzoate is CCCc1[nH]nc2c1[C@H](c1ccc(OC(=O)c3cccc(OC)c3)c(OCC)c1)C(C#N)=C(N)O2.
What is the InChIKey of [4-[(4R)-6-amino-5-cyano-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-ethoxyphenyl] 3-methoxybenzoate?
The InChIKey is MKCIBIJISBYMGQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-4-7-19-23-22(18(14-27)24(28)35-25(23)30-29-19)15-10-11-20(21(13-15)33-5-2)34-26(31)16-8-6-9-17(12-16)32-3/h6,8-13,22H,4-5,7,28H2,1-3H3,(H,29,30)/t22-/m1/s1.
What are the key properties of [4-[(4R)-6-amino-5-cyano-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-ethoxyphenyl] 3-methoxybenzoate?
[4-[(4R)-6-amino-5-cyano-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-ethoxyphenyl] 3-methoxybenzoate has a molecular weight of 474.52 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4R)-6-amino-5-cyano-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-ethoxyphenyl] 3-methoxybenzoate is sourced from PubChem (CID 2202323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).