methyl (2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate

C25H21F4N3O3 — CID 66964496

IUPACmethyl (2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate
SMILESCOC(=O)[C@](C)(Cc1cccc(F)c1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)c(CO)nn12
InChIInChI=1S/C25H21F4N3O3/c1-24(23(34)35-2,13-15-4-3-5-18(26)12-15)20-10-11-30-22-21(19(14-33)31-32(20)22)16-6-8-17(9-7-16)25(27,28)29/h3-12,33H,13-14H2,1-2H3/t24-/m1/s1
InChIKeyAVLFMAWJTHKJLU-XMMPIXPASA-N
MW487.45 g/mol
LogP4.72
Rot. Bonds6

About methyl (2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate

methyl (2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate (PubChem CID 66964496) has the molecular formula C25H21F4N3O3 and a molecular weight of 487.45 g/mol. Its IUPAC name is methyl (2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate
PubChem CID66964496
Molecular FormulaC25H21F4N3O3
Molecular Weight487.45 g/mol
Exact Mass487.15
IUPAC Namemethyl (2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate
SMILESCOC(=O)[C@](C)(Cc1cccc(F)c1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)c(CO)nn12
InChIInChI=1S/C25H21F4N3O3/c1-24(23(34)35-2,13-15-4-3-5-18(26)12-15)20-10-11-30-22-21(19(14-33)31-32(20)22)16-6-8-17(9-7-16)25(27,28)29/h3-12,33H,13-14H2,1-2H3/t24-/m1/s1
InChIKeyAVLFMAWJTHKJLU-XMMPIXPASA-N
XLogP4.72
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 54.72
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
Ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
CID 66963512
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 3-phenyl-2-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)propanoate
CID 66963820
Ethyl 2-benzyl-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pentanoate
CID 66963969
ethyl (2R)-2-[6-chloro-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
CID 66964040
Ethyl 2-[3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
CID 66964068
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
Ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(4-methylphenyl)propanoate
CID 66964600
Ethyl 2-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
CID 66964756

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate?
The IUPAC name of methyl (2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate (CID 66964496) is methyl (2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate.
What is the SMILES notation for methyl (2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate?
The canonical SMILES for methyl (2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate is COC(=O)[C@](C)(Cc1cccc(F)c1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)c(CO)nn12.
What is the InChIKey of methyl (2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate?
The InChIKey is AVLFMAWJTHKJLU-XMMPIXPASA-N. The full InChI is InChI=1S/C25H21F4N3O3/c1-24(23(34)35-2,13-15-4-3-5-18(26)12-15)20-10-11-30-22-21(19(14-33)31-32(20)22)16-6-8-17(9-7-16)25(27,28)29/h3-12,33H,13-14H2,1-2H3/t24-/m1/s1.
What are the key properties of methyl (2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate?
methyl (2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate has a molecular weight of 487.45 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate is sourced from PubChem (CID 66964496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).