ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]prop-2-enoate

C22H24N4O3 — CID 134430775

IUPACethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(-c2cc3nc(C(=O)N(C)C)cc(C)n3n2)c(C)c1
InChIInChI=1S/C22H24N4O3/c1-6-29-21(27)10-8-16-7-9-17(14(2)11-16)18-13-20-23-19(22(28)25(4)5)12-15(3)26(20)24-18/h7-13H,6H2,1-5H3/b10-8+
InChIKeyOZEPZPGKUAJEOP-CSKARUKUSA-N
MW392.46 g/mol
LogP3.29
Rot. Bonds5

About ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]prop-2-enoate

ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]prop-2-enoate (PubChem CID 134430775) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]prop-2-enoate
PubChem CID134430775
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Nameethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(-c2cc3nc(C(=O)N(C)C)cc(C)n3n2)c(C)c1
InChIInChI=1S/C22H24N4O3/c1-6-29-21(27)10-8-16-7-9-17(14(2)11-16)18-13-20-23-19(22(28)25(4)5)12-15(3)26(20)24-18/h7-13H,6H2,1-5H3/b10-8+
InChIKeyOZEPZPGKUAJEOP-CSKARUKUSA-N
XLogP3.29
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]prop-2-enoate (CID 134430775) is ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(-c2cc3nc(C(=O)N(C)C)cc(C)n3n2)c(C)c1.
What is the InChIKey of ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]prop-2-enoate?
The InChIKey is OZEPZPGKUAJEOP-CSKARUKUSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-6-29-21(27)10-8-16-7-9-17(14(2)11-16)18-13-20-23-19(22(28)25(4)5)12-15(3)26(20)24-18/h7-13H,6H2,1-5H3/b10-8+.
What are the key properties of ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]prop-2-enoate?
ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]prop-2-enoate has a molecular weight of 392.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]prop-2-enoate is sourced from PubChem (CID 134430775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).