dimethyl 6-amino-5-cyano-1-phenyl-3-propylpyrano[3,2-d]pyrazole-4,4-dicarboxylate

C20H20N4O5 — CID 102113205

IUPACdimethyl 6-amino-5-cyano-1-phenyl-3-propylpyrano[3,2-d]pyrazole-4,4-dicarboxylate
SMILESCCCc1nn(-c2ccccc2)c2c1C(C(=O)OC)(C(=O)OC)C(C#N)=C(N)O2
InChIInChI=1S/C20H20N4O5/c1-4-8-14-15-17(24(23-14)12-9-6-5-7-10-12)29-16(22)13(11-21)20(15,18(25)27-2)19(26)28-3/h5-7,9-10H,4,8,22H2,1-3H3
InChIKeyATIOJHWOQYGJAJ-UHFFFAOYSA-N
MW396.40 g/mol
LogP1.49
Rot. Bonds5

About dimethyl 6-amino-5-cyano-1-phenyl-3-propylpyrano[3,2-d]pyrazole-4,4-dicarboxylate

dimethyl 6-amino-5-cyano-1-phenyl-3-propylpyrano[3,2-d]pyrazole-4,4-dicarboxylate (PubChem CID 102113205) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-phenyl-3-propylpyrano[3,2-d]pyrazole-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-phenyl-3-propylpyrano[3,2-d]pyrazole-4,4-dicarboxylate
PubChem CID102113205
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Namedimethyl 6-amino-5-cyano-1-phenyl-3-propylpyrano[3,2-d]pyrazole-4,4-dicarboxylate
SMILESCCCc1nn(-c2ccccc2)c2c1C(C(=O)OC)(C(=O)OC)C(C#N)=C(N)O2
InChIInChI=1S/C20H20N4O5/c1-4-8-14-15-17(24(23-14)12-9-6-5-7-10-12)29-16(22)13(11-21)20(15,18(25)27-2)19(26)28-3/h5-7,9-10H,4,8,22H2,1-3H3
InChIKeyATIOJHWOQYGJAJ-UHFFFAOYSA-N
XLogP1.49
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3S)-6'-amino-1-[(2-chlorophenyl)methyl]-2-oxo-1'-phenyl-3'-propylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 2004459
(4S)-6-amino-1,4-diphenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1418072
(4R)-6-amino-4-(2-methoxyphenyl)-1-phenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1418848
6-amino-4-(3-methoxyphenyl)-1-phenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 3827266
(4R)-6-amino-4-(2-bromo-6-chlorophenyl)-1-phenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 51566972
(3R)-6'-amino-1-ethyl-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 7177430
6'-amino-7-ethyl-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 2961171
6-amino-1-phenyl-3-propyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 3507390
6-amino-4-(3,4-dihydroxyphenyl)-1-phenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 4029023
(4R)-6-amino-3,3'-dimethyl-5'-oxo-1,1'-diphenylspiro[pyrano[3,2-d]pyrazole-4,4'-pyrazole]-5-carbonitrile
CID 9497606
dimethyl 6-amino-5-cyano-3-ethyl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate
CID 102339471
(3R)-6'-amino-1,3'-dimethyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 1293742

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-phenyl-3-propylpyrano[3,2-d]pyrazole-4,4-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-phenyl-3-propylpyrano[3,2-d]pyrazole-4,4-dicarboxylate (CID 102113205) is dimethyl 6-amino-5-cyano-1-phenyl-3-propylpyrano[3,2-d]pyrazole-4,4-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-phenyl-3-propylpyrano[3,2-d]pyrazole-4,4-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-phenyl-3-propylpyrano[3,2-d]pyrazole-4,4-dicarboxylate is CCCc1nn(-c2ccccc2)c2c1C(C(=O)OC)(C(=O)OC)C(C#N)=C(N)O2.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-phenyl-3-propylpyrano[3,2-d]pyrazole-4,4-dicarboxylate?
The InChIKey is ATIOJHWOQYGJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-4-8-14-15-17(24(23-14)12-9-6-5-7-10-12)29-16(22)13(11-21)20(15,18(25)27-2)19(26)28-3/h5-7,9-10H,4,8,22H2,1-3H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-phenyl-3-propylpyrano[3,2-d]pyrazole-4,4-dicarboxylate?
dimethyl 6-amino-5-cyano-1-phenyl-3-propylpyrano[3,2-d]pyrazole-4,4-dicarboxylate has a molecular weight of 396.40 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-phenyl-3-propylpyrano[3,2-d]pyrazole-4,4-dicarboxylate is sourced from PubChem (CID 102113205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).