ethyl 2-[5-cyano-4-(2,3-dimethoxyphenyl)-6-imino-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-3-yl]acetate

C19H20N4O5 — CID 91897881

IUPACethyl 2-[5-cyano-4-(2,3-dimethoxyphenyl)-6-imino-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-3-yl]acetate
SMILES[H]/N=C1\Oc2n[nH]c(CC(=O)OCC)c2C(c2cccc(OC)c2OC)C1C#N
InChIInChI=1S/C19H20N4O5/c1-4-27-14(24)8-12-16-15(10-6-5-7-13(25-2)17(10)26-3)11(9-20)18(21)28-19(16)23-22-12/h5-7,11,15,21H,4,8H2,1-3H3,(H,22,23)/b21-18-
InChIKeyUIQCPLQPYDQUOM-UZYVYHOESA-N
MW384.39 g/mol
LogP2.17
Rot. Bonds6

About ethyl 2-[5-cyano-4-(2,3-dimethoxyphenyl)-6-imino-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-3-yl]acetate

ethyl 2-[5-cyano-4-(2,3-dimethoxyphenyl)-6-imino-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-3-yl]acetate (PubChem CID 91897881) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is ethyl 2-[5-cyano-4-(2,3-dimethoxyphenyl)-6-imino-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-cyano-4-(2,3-dimethoxyphenyl)-6-imino-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-3-yl]acetate
PubChem CID91897881
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Nameethyl 2-[5-cyano-4-(2,3-dimethoxyphenyl)-6-imino-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-3-yl]acetate
SMILES[H]/N=C1\Oc2n[nH]c(CC(=O)OCC)c2C(c2cccc(OC)c2OC)C1C#N
InChIInChI=1S/C19H20N4O5/c1-4-27-14(24)8-12-16-15(10-6-5-7-13(25-2)17(10)26-3)11(9-20)18(21)28-19(16)23-22-12/h5-7,11,15,21H,4,8H2,1-3H3,(H,22,23)/b21-18-
InChIKeyUIQCPLQPYDQUOM-UZYVYHOESA-N
XLogP2.17
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethyl 2-[(4R)-6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 1086189
methyl 2-[6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 648899
4-(2-fluorophenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 175687518
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-(2,3-dimethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3330478
ethyl 2-[(4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 51688507
4-(2,3-dimethoxyphenyl)-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile
CID 91934227
6-amino-4-(2-ethoxy-3-methoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 5137535
ethyl 2-[(4S)-6-amino-5-cyano-4-propyl-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 757242
6-amino-3-propyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol
CID 44659488
ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 1005009
6-imino-3-methyl-4-(4-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 91145623

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-cyano-4-(2,3-dimethoxyphenyl)-6-imino-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-cyano-4-(2,3-dimethoxyphenyl)-6-imino-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-3-yl]acetate (CID 91897881) is ethyl 2-[5-cyano-4-(2,3-dimethoxyphenyl)-6-imino-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-cyano-4-(2,3-dimethoxyphenyl)-6-imino-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-cyano-4-(2,3-dimethoxyphenyl)-6-imino-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-3-yl]acetate is [H]/N=C1\Oc2n[nH]c(CC(=O)OCC)c2C(c2cccc(OC)c2OC)C1C#N.
What is the InChIKey of ethyl 2-[5-cyano-4-(2,3-dimethoxyphenyl)-6-imino-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-3-yl]acetate?
The InChIKey is UIQCPLQPYDQUOM-UZYVYHOESA-N. The full InChI is InChI=1S/C19H20N4O5/c1-4-27-14(24)8-12-16-15(10-6-5-7-13(25-2)17(10)26-3)11(9-20)18(21)28-19(16)23-22-12/h5-7,11,15,21H,4,8H2,1-3H3,(H,22,23)/b21-18-.
What are the key properties of ethyl 2-[5-cyano-4-(2,3-dimethoxyphenyl)-6-imino-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-3-yl]acetate?
ethyl 2-[5-cyano-4-(2,3-dimethoxyphenyl)-6-imino-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-3-yl]acetate has a molecular weight of 384.39 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-cyano-4-(2,3-dimethoxyphenyl)-6-imino-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-3-yl]acetate is sourced from PubChem (CID 91897881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).