2-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoic acid

C20H16F3N5O2 — CID 66963841

IUPAC2-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoic acid
SMILESCn1ccnc1C(C)(C(=O)O)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C20H16F3N5O2/c1-19(18(29)30,17-25-9-10-27(17)2)15-7-8-24-16-14(11-26-28(15)16)12-3-5-13(6-4-12)20(21,22)23/h3-11H,1-2H3,(H,29,30)
InChIKeyQKQUMYQODJLNMB-UHFFFAOYSA-N
MW415.38 g/mol
LogP3.54
Rot. Bonds4

About 2-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoic acid

2-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoic acid (PubChem CID 66963841) has the molecular formula C20H16F3N5O2 and a molecular weight of 415.38 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoic acid.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoic acid
PubChem CID66963841
Molecular FormulaC20H16F3N5O2
Molecular Weight415.38 g/mol
Exact Mass415.13
IUPAC Name2-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoic acid
SMILESCn1ccnc1C(C)(C(=O)O)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C20H16F3N5O2/c1-19(18(29)30,17-25-9-10-27(17)2)15-7-8-24-16-14(11-26-28(15)16)12-3-5-13(6-4-12)20(21,22)23/h3-11H,1-2H3,(H,29,30)
InChIKeyQKQUMYQODJLNMB-UHFFFAOYSA-N
XLogP3.54
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R)-2-methyl-2-[6-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate
CID 49855246
ethyl (3R)-3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
CID 118720405
(3S)-1-[7-methyl-5-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazin-4-yl]pyrrolidine-3-carboxylic acid
CID 145979083
7-(difluoromethyl)-3-[(2-ethyl-1H-imidazol-1-yl)carbonyl]-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 1289753
ethyl (2R)-2-methyl-3-phenyl-2-[8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]propanoate
CID 66963587
ethyl (2R)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 66964295
Ethyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 66964510
2-[1-[6-(3-Aminoindazol-1-yl)pyrazin-2-yl]pyrrol-3-yl]acetic acid
CID 70684118
2-[1-(6-Indazol-1-ylpyrazin-2-yl)pyrrol-3-yl]acetic acid
CID 70686258
2-[1-[2-[(1,4-Dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225800
2-[6-Methyl-1-[4-methyl-2-[(5-methyltriazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225932
US10030027, Example 118A
CID 129242631

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoic acid?
The IUPAC name of 2-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoic acid (CID 66963841) is 2-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoic acid.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoic acid?
The canonical SMILES for 2-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoic acid is Cn1ccnc1C(C)(C(=O)O)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12.
What is the InChIKey of 2-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoic acid?
The InChIKey is QKQUMYQODJLNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O2/c1-19(18(29)30,17-25-9-10-27(17)2)15-7-8-24-16-14(11-26-28(15)16)12-3-5-13(6-4-12)20(21,22)23/h3-11H,1-2H3,(H,29,30).
What are the key properties of 2-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoic acid?
2-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoic acid has a molecular weight of 415.38 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoic acid is sourced from PubChem (CID 66963841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).