methyl 3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-1H-indazole-5-carboxylate

C20H15FN4O2 — CID 137367857

IUPACmethyl 3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-1H-indazole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]nc(-c3ncc(-c4cc(C)ccc4F)cn3)c2c1
InChIInChI=1S/C20H15FN4O2/c1-11-3-5-16(21)14(7-11)13-9-22-19(23-10-13)18-15-8-12(20(26)27-2)4-6-17(15)24-25-18/h3-10H,1-2H3,(H,24,25)
InChIKeyLVIUBUUUTFPAQT-UHFFFAOYSA-N
MW362.36 g/mol
LogP3.92
Rot. Bonds3

About methyl 3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-1H-indazole-5-carboxylate

methyl 3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-1H-indazole-5-carboxylate (PubChem CID 137367857) has the molecular formula C20H15FN4O2 and a molecular weight of 362.36 g/mol. Its IUPAC name is methyl 3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-1H-indazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-1H-indazole-5-carboxylate
PubChem CID137367857
Molecular FormulaC20H15FN4O2
Molecular Weight362.36 g/mol
Exact Mass362.12
IUPAC Namemethyl 3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-1H-indazole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]nc(-c3ncc(-c4cc(C)ccc4F)cn3)c2c1
InChIInChI=1S/C20H15FN4O2/c1-11-3-5-16(21)14(7-11)13-9-22-19(23-10-13)18-15-8-12(20(26)27-2)4-6-17(15)24-25-18/h3-10H,1-2H3,(H,24,25)
InChIKeyLVIUBUUUTFPAQT-UHFFFAOYSA-N
XLogP3.92
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-1H-indazole-5-carboxylate?
The IUPAC name of methyl 3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-1H-indazole-5-carboxylate (CID 137367857) is methyl 3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-1H-indazole-5-carboxylate.
What is the SMILES notation for methyl 3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-1H-indazole-5-carboxylate?
The canonical SMILES for methyl 3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-1H-indazole-5-carboxylate is COC(=O)c1ccc2[nH]nc(-c3ncc(-c4cc(C)ccc4F)cn3)c2c1.
What is the InChIKey of methyl 3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-1H-indazole-5-carboxylate?
The InChIKey is LVIUBUUUTFPAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O2/c1-11-3-5-16(21)14(7-11)13-9-22-19(23-10-13)18-15-8-12(20(26)27-2)4-6-17(15)24-25-18/h3-10H,1-2H3,(H,24,25).
What are the key properties of methyl 3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-1H-indazole-5-carboxylate?
methyl 3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-1H-indazole-5-carboxylate has a molecular weight of 362.36 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-1H-indazole-5-carboxylate is sourced from PubChem (CID 137367857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).