methyl 5-methyl-1-(2-methyl-6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate

C17H16N4O3 — CID 850465

IUPACmethyl 5-methyl-1-(2-methyl-6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cc(Oc3ccccc3)nc(C)n2)c1C
InChIInChI=1S/C17H16N4O3/c1-11-14(17(22)23-3)10-18-21(11)15-9-16(20-12(2)19-15)24-13-7-5-4-6-8-13/h4-10H,1-3H3
InChIKeyUCFLCZOOFSHGOO-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.86
Rot. Bonds4

About methyl 5-methyl-1-(2-methyl-6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate

methyl 5-methyl-1-(2-methyl-6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate (PubChem CID 850465) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is methyl 5-methyl-1-(2-methyl-6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-1-(2-methyl-6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate
PubChem CID850465
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Namemethyl 5-methyl-1-(2-methyl-6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cc(Oc3ccccc3)nc(C)n2)c1C
InChIInChI=1S/C17H16N4O3/c1-11-14(17(22)23-3)10-18-21(11)15-9-16(20-12(2)19-15)24-13-7-5-4-6-8-13/h4-10H,1-3H3
InChIKeyUCFLCZOOFSHGOO-UHFFFAOYSA-N
XLogP2.86
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-1-(2-methyl-6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate?
The IUPAC name of methyl 5-methyl-1-(2-methyl-6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate (CID 850465) is methyl 5-methyl-1-(2-methyl-6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-1-(2-methyl-6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-1-(2-methyl-6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate is COC(=O)c1cnn(-c2cc(Oc3ccccc3)nc(C)n2)c1C.
What is the InChIKey of methyl 5-methyl-1-(2-methyl-6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate?
The InChIKey is UCFLCZOOFSHGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-11-14(17(22)23-3)10-18-21(11)15-9-16(20-12(2)19-15)24-13-7-5-4-6-8-13/h4-10H,1-3H3.
What are the key properties of methyl 5-methyl-1-(2-methyl-6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate?
methyl 5-methyl-1-(2-methyl-6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate has a molecular weight of 324.34 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-1-(2-methyl-6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 850465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).