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

C15H13N5O3 — CID 850340

IUPACmethyl 5-amino-1-(6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cc(Oc3ccccc3)ncn2)c1N
InChIInChI=1S/C15H13N5O3/c1-22-15(21)11-8-19-20(14(11)16)12-7-13(18-9-17-12)23-10-5-3-2-4-6-10/h2-9H,16H2,1H3
InChIKeyHAULPDAEELZAFD-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.82
Rot. Bonds4

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

methyl 5-amino-1-(6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate (PubChem CID 850340) has the molecular formula C15H13N5O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is methyl 5-amino-1-(6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-(6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate
PubChem CID850340
Molecular FormulaC15H13N5O3
Molecular Weight311.30 g/mol
Exact Mass311.10
IUPAC Namemethyl 5-amino-1-(6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cc(Oc3ccccc3)ncn2)c1N
InChIInChI=1S/C15H13N5O3/c1-22-15(21)11-8-19-20(14(11)16)12-7-13(18-9-17-12)23-10-5-3-2-4-6-10/h2-9H,16H2,1H3
InChIKeyHAULPDAEELZAFD-UHFFFAOYSA-N
XLogP1.82
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-(6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-(6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate (CID 850340) is methyl 5-amino-1-(6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-(6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-(6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate is COC(=O)c1cnn(-c2cc(Oc3ccccc3)ncn2)c1N.
What is the InChIKey of methyl 5-amino-1-(6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate?
The InChIKey is HAULPDAEELZAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3/c1-22-15(21)11-8-19-20(14(11)16)12-7-13(18-9-17-12)23-10-5-3-2-4-6-10/h2-9H,16H2,1H3.
What are the key properties of methyl 5-amino-1-(6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate?
methyl 5-amino-1-(6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate has a molecular weight of 311.30 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-(6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 850340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).