methyl 2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylimidazole-4-carboxylate

C14H12F3N7O2 — CID 171789244

IUPACmethyl 2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cnc(-c2c(C(F)(F)F)nn(-c3ncccn3)c2N)n1C
InChIInChI=1S/C14H12F3N7O2/c1-23-7(12(25)26-2)6-21-11(23)8-9(14(15,16)17)22-24(10(8)18)13-19-4-3-5-20-13/h3-6H,18H2,1-2H3
InChIKeyHGACSSMSGWNGLT-UHFFFAOYSA-N
MW367.29 g/mol
LogP1.45
Rot. Bonds3

About methyl 2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylimidazole-4-carboxylate

methyl 2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylimidazole-4-carboxylate (PubChem CID 171789244) has the molecular formula C14H12F3N7O2 and a molecular weight of 367.29 g/mol. Its IUPAC name is methyl 2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylimidazole-4-carboxylate
PubChem CID171789244
Molecular FormulaC14H12F3N7O2
Molecular Weight367.29 g/mol
Exact Mass367.10
IUPAC Namemethyl 2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cnc(-c2c(C(F)(F)F)nn(-c3ncccn3)c2N)n1C
InChIInChI=1S/C14H12F3N7O2/c1-23-7(12(25)26-2)6-21-11(23)8-9(14(15,16)17)22-24(10(8)18)13-19-4-3-5-20-13/h3-6H,18H2,1-2H3
InChIKeyHGACSSMSGWNGLT-UHFFFAOYSA-N
XLogP1.45
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylimidazole-4-carboxylate?
The IUPAC name of methyl 2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylimidazole-4-carboxylate (CID 171789244) is methyl 2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylimidazole-4-carboxylate?
The canonical SMILES for methyl 2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylimidazole-4-carboxylate is COC(=O)c1cnc(-c2c(C(F)(F)F)nn(-c3ncccn3)c2N)n1C.
What is the InChIKey of methyl 2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylimidazole-4-carboxylate?
The InChIKey is HGACSSMSGWNGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N7O2/c1-23-7(12(25)26-2)6-21-11(23)8-9(14(15,16)17)22-24(10(8)18)13-19-4-3-5-20-13/h3-6H,18H2,1-2H3.
What are the key properties of methyl 2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylimidazole-4-carboxylate?
methyl 2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylimidazole-4-carboxylate has a molecular weight of 367.29 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylimidazole-4-carboxylate is sourced from PubChem (CID 171789244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).