methyl 5-amino-1-[6-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate

C15H12FN5O3 — CID 7314804

IUPACmethyl 5-amino-1-[6-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cc(Oc3ccccc3F)ncn2)c1N
InChIInChI=1S/C15H12FN5O3/c1-23-15(22)9-7-20-21(14(9)17)12-6-13(19-8-18-12)24-11-5-3-2-4-10(11)16/h2-8H,17H2,1H3
InChIKeySLGXAGAXMACOTB-UHFFFAOYSA-N
MW329.29 g/mol
LogP1.96
Rot. Bonds4

About methyl 5-amino-1-[6-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate

methyl 5-amino-1-[6-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate (PubChem CID 7314804) has the molecular formula C15H12FN5O3 and a molecular weight of 329.29 g/mol. Its IUPAC name is methyl 5-amino-1-[6-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[6-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate
PubChem CID7314804
Molecular FormulaC15H12FN5O3
Molecular Weight329.29 g/mol
Exact Mass329.09
IUPAC Namemethyl 5-amino-1-[6-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cc(Oc3ccccc3F)ncn2)c1N
InChIInChI=1S/C15H12FN5O3/c1-23-15(22)9-7-20-21(14(9)17)12-6-13(19-8-18-12)24-11-5-3-2-4-10(11)16/h2-8H,17H2,1H3
InChIKeySLGXAGAXMACOTB-UHFFFAOYSA-N
XLogP1.96
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 51.96
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-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-[6-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate (CID 7314804) is methyl 5-amino-1-[6-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[6-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-[6-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate is COC(=O)c1cnn(-c2cc(Oc3ccccc3F)ncn2)c1N.
What is the InChIKey of methyl 5-amino-1-[6-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate?
The InChIKey is SLGXAGAXMACOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN5O3/c1-23-15(22)9-7-20-21(14(9)17)12-6-13(19-8-18-12)24-11-5-3-2-4-10(11)16/h2-8H,17H2,1H3.
What are the key properties of methyl 5-amino-1-[6-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate?
methyl 5-amino-1-[6-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate has a molecular weight of 329.29 g/mol, XLogP of 1.96, 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-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 7314804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).