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

C23H26N4O3 — CID 134430823

IUPACethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(-c2cc3nc(C(=O)N(C)C)cc(C)n3n2)c(C)c1
InChIInChI=1S/C23H26N4O3/c1-7-30-23(29)15(3)11-17-8-9-18(14(2)10-17)19-13-21-24-20(22(28)26(5)6)12-16(4)27(21)25-19/h8-13H,7H2,1-6H3/b15-11+
InChIKeyMPHGCOCMZVOOLC-RVDMUPIBSA-N
MW406.49 g/mol
LogP3.68
Rot. Bonds5

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

ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate (PubChem CID 134430823) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate
PubChem CID134430823
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Nameethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(-c2cc3nc(C(=O)N(C)C)cc(C)n3n2)c(C)c1
InChIInChI=1S/C23H26N4O3/c1-7-30-23(29)15(3)11-17-8-9-18(14(2)10-17)19-13-21-24-20(22(28)26(5)6)12-16(4)27(21)25-19/h8-13H,7H2,1-6H3/b15-11+
InChIKeyMPHGCOCMZVOOLC-RVDMUPIBSA-N
XLogP3.68
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.68
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]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate (CID 134430823) is ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate is CCOC(=O)/C(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]-2-methylprop-2-enoate?
The InChIKey is MPHGCOCMZVOOLC-RVDMUPIBSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-7-30-23(29)15(3)11-17-8-9-18(14(2)10-17)19-13-21-24-20(22(28)26(5)6)12-16(4)27(21)25-19/h8-13H,7H2,1-6H3/b15-11+.
What are the key properties of ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate?
ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate has a molecular weight of 406.49 g/mol, XLogP of 3.68, 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]-2-methylprop-2-enoate is sourced from PubChem (CID 134430823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).