dimethyl 6-amino-5-cyano-3-ethyl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate

C13H14N4O5 — CID 102339471

IUPACdimethyl 6-amino-5-cyano-3-ethyl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate
SMILESCCc1[nH]nc2c1C(C(=O)OC)(C(=O)OC)C(C#N)=C(N)O2
InChIInChI=1S/C13H14N4O5/c1-4-7-8-10(17-16-7)22-9(15)6(5-14)13(8,11(18)20-2)12(19)21-3/h4,15H2,1-3H3,(H,16,17)
InChIKeyFREWTAKTRKKTCA-UHFFFAOYSA-N
MW306.28 g/mol
LogP-0.36
Rot. Bonds3

About dimethyl 6-amino-5-cyano-3-ethyl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate

dimethyl 6-amino-5-cyano-3-ethyl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate (PubChem CID 102339471) has the molecular formula C13H14N4O5 and a molecular weight of 306.28 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-3-ethyl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-3-ethyl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate
PubChem CID102339471
Molecular FormulaC13H14N4O5
Molecular Weight306.28 g/mol
Exact Mass306.10
IUPAC Namedimethyl 6-amino-5-cyano-3-ethyl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate
SMILESCCc1[nH]nc2c1C(C(=O)OC)(C(=O)OC)C(C#N)=C(N)O2
InChIInChI=1S/C13H14N4O5/c1-4-7-8-10(17-16-7)22-9(15)6(5-14)13(8,11(18)20-2)12(19)21-3/h4,15H2,1-3H3,(H,16,17)
InChIKeyFREWTAKTRKKTCA-UHFFFAOYSA-N
XLogP-0.36
TPSA140.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-3-propan-2-yl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate
CID 102339473
(2'R,4S)-6-amino-3-ethyl-2'-methylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-oxolane]-5-carbonitrile
CID 939320
dimethyl 6-amino-5-cyano-1-phenyl-3-propylpyrano[3,2-d]pyrazole-4,4-dicarboxylate
CID 102113205
6-amino-1'-benzyl-3-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 2961924
(4S)-6-amino-3-ethyl-2'-oxo-1'-prop-2-enylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 845682
ethyl 2-[(3R)-6'-amino-5'-cyano-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-yl]acetate
CID 40983763
(4R)-6-amino-3-(methoxymethyl)-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 943442
methyl 2-[(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl]acetate
CID 1397928
(1'S,4S,5'R)-6-amino-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile
CID 40823485
methyl 6-amino-5-cyano-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-carboxylate
CID 102498742
ethyl 6'-amino-5-chloro-5'-cyano-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-carboxylate
CID 102498737
[4-[(4S)-6-amino-5-cyano-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] acetate
CID 1038747

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-3-ethyl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-3-ethyl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate (CID 102339471) is dimethyl 6-amino-5-cyano-3-ethyl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-3-ethyl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-3-ethyl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate is CCc1[nH]nc2c1C(C(=O)OC)(C(=O)OC)C(C#N)=C(N)O2.
What is the InChIKey of dimethyl 6-amino-5-cyano-3-ethyl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate?
The InChIKey is FREWTAKTRKKTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O5/c1-4-7-8-10(17-16-7)22-9(15)6(5-14)13(8,11(18)20-2)12(19)21-3/h4,15H2,1-3H3,(H,16,17).
What are the key properties of dimethyl 6-amino-5-cyano-3-ethyl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate?
dimethyl 6-amino-5-cyano-3-ethyl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate has a molecular weight of 306.28 g/mol, XLogP of -0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-3-ethyl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate is sourced from PubChem (CID 102339471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).