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

C14H16N4O5 — CID 102339473

IUPACdimethyl 6-amino-5-cyano-3-propan-2-yl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(C#N)=C(N)Oc2n[nH]c(C(C)C)c21
InChIInChI=1S/C14H16N4O5/c1-6(2)9-8-11(18-17-9)23-10(16)7(5-15)14(8,12(19)21-3)13(20)22-4/h6H,16H2,1-4H3,(H,17,18)
InChIKeyWEGGSBPFYOLEPZ-UHFFFAOYSA-N
MW320.31 g/mol
LogP0.20
Rot. Bonds3

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

dimethyl 6-amino-5-cyano-3-propan-2-yl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate (PubChem CID 102339473) has the molecular formula C14H16N4O5 and a molecular weight of 320.31 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-3-propan-2-yl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-3-propan-2-yl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate
PubChem CID102339473
Molecular FormulaC14H16N4O5
Molecular Weight320.31 g/mol
Exact Mass320.11
IUPAC Namedimethyl 6-amino-5-cyano-3-propan-2-yl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(C#N)=C(N)Oc2n[nH]c(C(C)C)c21
InChIInChI=1S/C14H16N4O5/c1-6(2)9-8-11(18-17-9)23-10(16)7(5-15)14(8,12(19)21-3)13(20)22-4/h6H,16H2,1-4H3,(H,17,18)
InChIKeyWEGGSBPFYOLEPZ-UHFFFAOYSA-N
XLogP0.20
TPSA140.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 6-amino-5-cyano-3-propan-2-yl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-3-ethyl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate
CID 102339471
dimethyl 6-amino-5-cyano-1-phenyl-3-propylpyrano[3,2-d]pyrazole-4,4-dicarboxylate
CID 102113205
methyl 6-amino-5-cyano-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-carboxylate
CID 102498742
(2'R,4S)-6-amino-2',3-dimethylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-oxolane]-5-carbonitrile
CID 944487
[4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate
CID 4081281
methyl 2-[6-amino-5-cyano-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetate
CID 3649430
6-amino-3-methylspiro[2H-pyrano[2,3-c]pyrazole-4,9'-fluorene]-5-carbonitrile
CID 12924203
(E)-3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 134334995
(4S)-6-amino-2'-oxo-1'-propan-2-yl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 1395708
tert-butyl N-[3-[2-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 170418953
(2'R,4S)-6-amino-3-ethyl-2'-methylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-oxolane]-5-carbonitrile
CID 939320
6'-amino-6-bromo-3',5-dimethyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 4266586

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-3-propan-2-yl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-3-propan-2-yl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate (CID 102339473) is dimethyl 6-amino-5-cyano-3-propan-2-yl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-3-propan-2-yl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-3-propan-2-yl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)C(C#N)=C(N)Oc2n[nH]c(C(C)C)c21.
What is the InChIKey of dimethyl 6-amino-5-cyano-3-propan-2-yl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate?
The InChIKey is WEGGSBPFYOLEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O5/c1-6(2)9-8-11(18-17-9)23-10(16)7(5-15)14(8,12(19)21-3)13(20)22-4/h6H,16H2,1-4H3,(H,17,18).
What are the key properties of dimethyl 6-amino-5-cyano-3-propan-2-yl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate?
dimethyl 6-amino-5-cyano-3-propan-2-yl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate has a molecular weight of 320.31 g/mol, XLogP of 0.20, 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-propan-2-yl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate is sourced from PubChem (CID 102339473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).