methyl 2-[6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate

C18H16N4O6 — CID 42647519

IUPACmethyl 2-[6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
SMILESCOC(=O)Cc1[nH]nc2c1C(c1cc(OC)c3c(c1)OCO3)C(C#N)=C(N)O2
InChIInChI=1S/C18H16N4O6/c1-24-11-3-8(4-12-16(11)27-7-26-12)14-9(6-19)17(20)28-18-15(14)10(21-22-18)5-13(23)25-2/h3-4,14H,5,7,20H2,1-2H3,(H,21,22)
InChIKeyCKEMDZVHOKNDRL-UHFFFAOYSA-N
MW384.35 g/mol
LogP1.08
Rot. Bonds4

About methyl 2-[6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate

methyl 2-[6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate (PubChem CID 42647519) has the molecular formula C18H16N4O6 and a molecular weight of 384.35 g/mol. Its IUPAC name is methyl 2-[6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
PubChem CID42647519
Molecular FormulaC18H16N4O6
Molecular Weight384.35 g/mol
Exact Mass384.11
IUPAC Namemethyl 2-[6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
SMILESCOC(=O)Cc1[nH]nc2c1C(c1cc(OC)c3c(c1)OCO3)C(C#N)=C(N)O2
InChIInChI=1S/C18H16N4O6/c1-24-11-3-8(4-12-16(11)27-7-26-12)14-9(6-19)17(20)28-18-15(14)10(21-22-18)5-13(23)25-2/h3-4,14H,5,7,20H2,1-2H3,(H,21,22)
InChIKeyCKEMDZVHOKNDRL-UHFFFAOYSA-N
XLogP1.08
TPSA141.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(4S)-6-amino-4-(4-chlorophenyl)-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 1089980
ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 1086184
methyl 2-[6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 648899
[4-[(4S)-6-amino-5-cyano-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] acetate
CID 1038747
(4S)-6-amino-4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 702326
(4S)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1089665
[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate
CID 2888649
(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 673015
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-bromo-4-hydroxy-5-methoxyphenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40572658
ethyl 2-[(4R)-6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 1086189
(4R)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 40551732

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate?
The IUPAC name of 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) is methyl 2-[6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate is COC(=O)Cc1[nH]nc2c1C(c1cc(OC)c3c(c1)OCO3)C(C#N)=C(N)O2.
What is the InChIKey of methyl 2-[6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate?
The InChIKey is CKEMDZVHOKNDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O6/c1-24-11-3-8(4-12-16(11)27-7-26-12)14-9(6-19)17(20)28-18-15(14)10(21-22-18)5-13(23)25-2/h3-4,14H,5,7,20H2,1-2H3,(H,21,22).
What are the key properties of methyl 2-[6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate?
methyl 2-[6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate has a molecular weight of 384.35 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate is sourced from PubChem (CID 42647519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).