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

C19H20N4O5 — CID 1086184

IUPACethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
SMILESCCOC(=O)Cc1[nH]nc2c1[C@@H](c1ccc(OC)c(OC)c1)C(C#N)=C(N)O2
InChIInChI=1S/C19H20N4O5/c1-4-27-15(24)8-12-17-16(10-5-6-13(25-2)14(7-10)26-3)11(9-20)18(21)28-19(17)23-22-12/h5-7,16H,4,8,21H2,1-3H3,(H,22,23)/t16-/m0/s1
InChIKeyYVMQPWTYVIUFIU-INIZCTEOSA-N
MW384.39 g/mol
LogP1.75
Rot. Bonds6

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

ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate (PubChem CID 1086184) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
PubChem CID1086184
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Nameethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
SMILESCCOC(=O)Cc1[nH]nc2c1[C@@H](c1ccc(OC)c(OC)c1)C(C#N)=C(N)O2
InChIInChI=1S/C19H20N4O5/c1-4-27-15(24)8-12-17-16(10-5-6-13(25-2)14(7-10)26-3)11(9-20)18(21)28-19(17)23-22-12/h5-7,16H,4,8,21H2,1-3H3,(H,22,23)/t16-/m0/s1
InChIKeyYVMQPWTYVIUFIU-INIZCTEOSA-N
XLogP1.75
TPSA132.48 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 ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 1005009
(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 673015
ethyl 2-[(4R)-6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 1086189
(4S)-6-amino-4-(4-ethoxy-3-methoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 951901
ethyl 2-[(4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 51688507
methyl 2-[(4S)-6-amino-4-(4-chlorophenyl)-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 1089980
(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-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenoxy]-N,N-diethylacetamide
CID 3154838
methyl 2-[6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 42647519
6-amino-4-(3,4-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3714032
2-[4-[(4R)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenoxy]acetamide
CID 1089882

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate?
The IUPAC name of ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate (CID 1086184) is ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate is CCOC(=O)Cc1[nH]nc2c1[C@@H](c1ccc(OC)c(OC)c1)C(C#N)=C(N)O2.
What is the InChIKey of ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate?
The InChIKey is YVMQPWTYVIUFIU-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-4-27-15(24)8-12-17-16(10-5-6-13(25-2)14(7-10)26-3)11(9-20)18(21)28-19(17)23-22-12/h5-7,16H,4,8,21H2,1-3H3,(H,22,23)/t16-/m0/s1.
What are the key properties of ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate?
ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate has a molecular weight of 384.39 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate is sourced from PubChem (CID 1086184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).