1-[5-(2-methylpyrimidin-5-yl)-1-prop-2-enylindazol-3-yl]ethanone

C17H16N4O — CID 146415639

IUPAC1-[5-(2-methylpyrimidin-5-yl)-1-prop-2-enylindazol-3-yl]ethanone
SMILESC=CCn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21
InChIInChI=1S/C17H16N4O/c1-4-7-21-16-6-5-13(14-9-18-12(3)19-10-14)8-15(16)17(20-21)11(2)22/h4-6,8-10H,1,7H2,2-3H3
InChIKeyCVRMXUPPFWYSOF-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.19
Rot. Bonds4

About 1-[5-(2-methylpyrimidin-5-yl)-1-prop-2-enylindazol-3-yl]ethanone

1-[5-(2-methylpyrimidin-5-yl)-1-prop-2-enylindazol-3-yl]ethanone (PubChem CID 146415639) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[5-(2-methylpyrimidin-5-yl)-1-prop-2-enylindazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-methylpyrimidin-5-yl)-1-prop-2-enylindazol-3-yl]ethanone
PubChem CID146415639
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name1-[5-(2-methylpyrimidin-5-yl)-1-prop-2-enylindazol-3-yl]ethanone
SMILESC=CCn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21
InChIInChI=1S/C17H16N4O/c1-4-7-21-16-6-5-13(14-9-18-12(3)19-10-14)8-15(16)17(20-21)11(2)22/h4-6,8-10H,1,7H2,2-3H3
InChIKeyCVRMXUPPFWYSOF-UHFFFAOYSA-N
XLogP3.19
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methylpyrimidin-5-yl)-1-prop-2-enylindazol-3-yl]ethanone?
The IUPAC name of 1-[5-(2-methylpyrimidin-5-yl)-1-prop-2-enylindazol-3-yl]ethanone (CID 146415639) is 1-[5-(2-methylpyrimidin-5-yl)-1-prop-2-enylindazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(2-methylpyrimidin-5-yl)-1-prop-2-enylindazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(2-methylpyrimidin-5-yl)-1-prop-2-enylindazol-3-yl]ethanone is C=CCn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21.
What is the InChIKey of 1-[5-(2-methylpyrimidin-5-yl)-1-prop-2-enylindazol-3-yl]ethanone?
The InChIKey is CVRMXUPPFWYSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-4-7-21-16-6-5-13(14-9-18-12(3)19-10-14)8-15(16)17(20-21)11(2)22/h4-6,8-10H,1,7H2,2-3H3.
What are the key properties of 1-[5-(2-methylpyrimidin-5-yl)-1-prop-2-enylindazol-3-yl]ethanone?
1-[5-(2-methylpyrimidin-5-yl)-1-prop-2-enylindazol-3-yl]ethanone has a molecular weight of 292.34 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methylpyrimidin-5-yl)-1-prop-2-enylindazol-3-yl]ethanone is sourced from PubChem (CID 146415639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).