dimethyl (E)-2-[3-(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]but-2-enedioate

C21H20N4O6 — CID 168568057

IUPACdimethyl (E)-2-[3-(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]but-2-enedioate
SMILESCCOC(=O)c1cnn2c(-c3cccc(N/C(=C/C(=O)OC)C(=O)OC)c3)ccnc12
InChIInChI=1S/C21H20N4O6/c1-4-31-20(27)15-12-23-25-17(8-9-22-19(15)25)13-6-5-7-14(10-13)24-16(21(28)30-3)11-18(26)29-2/h5-12,24H,4H2,1-3H3/b16-11+
InChIKeyRCFQYXQWBSDWFW-LFIBNONCSA-N
MW424.41 g/mol
LogP2.21
Rot. Bonds7

About dimethyl (E)-2-[3-(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]but-2-enedioate

dimethyl (E)-2-[3-(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]but-2-enedioate (PubChem CID 168568057) has the molecular formula C21H20N4O6 and a molecular weight of 424.41 g/mol. Its IUPAC name is dimethyl (E)-2-[3-(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3-(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]but-2-enedioate
PubChem CID168568057
Molecular FormulaC21H20N4O6
Molecular Weight424.41 g/mol
Exact Mass424.14
IUPAC Namedimethyl (E)-2-[3-(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]but-2-enedioate
SMILESCCOC(=O)c1cnn2c(-c3cccc(N/C(=C/C(=O)OC)C(=O)OC)c3)ccnc12
InChIInChI=1S/C21H20N4O6/c1-4-31-20(27)15-12-23-25-17(8-9-22-19(15)25)13-6-5-7-14(10-13)24-16(21(28)30-3)11-18(26)29-2/h5-12,24H,4H2,1-3H3/b16-11+
InChIKeyRCFQYXQWBSDWFW-LFIBNONCSA-N
XLogP2.21
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-[3-[(4-chlorobenzoyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 24969392
ethyl 7-[3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19474427
ethyl 7-[3-[(1,5-dimethylpyrazole-3-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19279789
ethyl 7-[3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19416569
ethyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 11230936
ethyl 7-[3-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19554027
ethyl 7-[3-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19480841
ethyl 7-[3-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19412777
ethyl 7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 12766264
ethyl 7-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19563727
ethyl 7-[3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19276353
ethyl 7-(3-isocyanatophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 169354842

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3-(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3-(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]but-2-enedioate (CID 168568057) is dimethyl (E)-2-[3-(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3-(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3-(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]but-2-enedioate is CCOC(=O)c1cnn2c(-c3cccc(N/C(=C/C(=O)OC)C(=O)OC)c3)ccnc12.
What is the InChIKey of dimethyl (E)-2-[3-(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]but-2-enedioate?
The InChIKey is RCFQYXQWBSDWFW-LFIBNONCSA-N. The full InChI is InChI=1S/C21H20N4O6/c1-4-31-20(27)15-12-23-25-17(8-9-22-19(15)25)13-6-5-7-14(10-13)24-16(21(28)30-3)11-18(26)29-2/h5-12,24H,4H2,1-3H3/b16-11+.
What are the key properties of dimethyl (E)-2-[3-(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]but-2-enedioate?
dimethyl (E)-2-[3-(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]but-2-enedioate has a molecular weight of 424.41 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[3-(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]but-2-enedioate is sourced from PubChem (CID 168568057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).