methyl 1-[1-(5-cyclopropylpyrazin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carboxylate

C21H20N4O2 — CID 166161907

IUPACmethyl 1-[1-(5-cyclopropylpyrazin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carboxylate
SMILESCC#Cc1ccc(C(=O)OC)c2c1cnn2C(C)c1cnc(C2CC2)cn1
InChIInChI=1S/C21H20N4O2/c1-4-5-14-8-9-16(21(26)27-3)20-17(14)10-24-25(20)13(2)18-11-23-19(12-22-18)15-6-7-15/h8-13,15H,6-7H2,1-3H3
InChIKeyAVEANVMUFLLUMQ-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.47
Rot. Bonds4

About methyl 1-[1-(5-cyclopropylpyrazin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carboxylate

methyl 1-[1-(5-cyclopropylpyrazin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carboxylate (PubChem CID 166161907) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is methyl 1-[1-(5-cyclopropylpyrazin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(5-cyclopropylpyrazin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carboxylate
PubChem CID166161907
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Namemethyl 1-[1-(5-cyclopropylpyrazin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carboxylate
SMILESCC#Cc1ccc(C(=O)OC)c2c1cnn2C(C)c1cnc(C2CC2)cn1
InChIInChI=1S/C21H20N4O2/c1-4-5-14-8-9-16(21(26)27-3)20-17(14)10-24-25(20)13(2)18-11-23-19(12-22-18)15-6-7-15/h8-13,15H,6-7H2,1-3H3
InChIKeyAVEANVMUFLLUMQ-UHFFFAOYSA-N
XLogP3.47
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(5-cyclopropylpyrazin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carboxylate?
The IUPAC name of methyl 1-[1-(5-cyclopropylpyrazin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carboxylate (CID 166161907) is methyl 1-[1-(5-cyclopropylpyrazin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carboxylate.
What is the SMILES notation for methyl 1-[1-(5-cyclopropylpyrazin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carboxylate?
The canonical SMILES for methyl 1-[1-(5-cyclopropylpyrazin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carboxylate is CC#Cc1ccc(C(=O)OC)c2c1cnn2C(C)c1cnc(C2CC2)cn1.
What is the InChIKey of methyl 1-[1-(5-cyclopropylpyrazin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carboxylate?
The InChIKey is AVEANVMUFLLUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-4-5-14-8-9-16(21(26)27-3)20-17(14)10-24-25(20)13(2)18-11-23-19(12-22-18)15-6-7-15/h8-13,15H,6-7H2,1-3H3.
What are the key properties of methyl 1-[1-(5-cyclopropylpyrazin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carboxylate?
methyl 1-[1-(5-cyclopropylpyrazin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carboxylate has a molecular weight of 360.42 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(5-cyclopropylpyrazin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carboxylate is sourced from PubChem (CID 166161907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).