(1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide

C55H49F6N9O4 — CID 87217199

IUPAC(1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide
SMILESCC(Cc1ccccc1)(C(=O)NC1CCOC1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12.Cn1cnc(COC(=O)C(C)(Cc2ccccc2)c2ccnc3c(-c4ccc(C(F)(F)F)cc4)cnn23)c1
InChIInChI=1S/C28H24F3N5O2.C27H25F3N4O2/c1-27(14-19-6-4-3-5-7-19,26(37)38-17-22-16-35(2)18-33-22)24-12-13-32-25-23(15-34-36(24)25)20-8-10-21(11-9-20)28(29,30)31;1-26(15-18-5-3-2-4-6-18,25(35)33-21-12-14-36-17-21)23-11-13-31-24-22(16-32-34(23)24)19-7-9-20(10-8-19)27(28,29)30/h3-13,15-16,18H,14,17H2,1-2H3;2-11,13,16,21H,12,14-15,17H2,1H3,(H,33,35)
InChIKeyUSABXXOWRAKKID-UHFFFAOYSA-N
MW1014.04 g/mol
LogP10.21
Rot. Bonds13

About (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide

(1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide (PubChem CID 87217199) has the molecular formula C55H49F6N9O4 and a molecular weight of 1014.04 g/mol. Its IUPAC name is (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide.

Molecular Properties

Compound Name(1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide
PubChem CID87217199
Molecular FormulaC55H49F6N9O4
Molecular Weight1014.04 g/mol
Exact Mass1013.38
IUPAC Name(1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide
SMILESCC(Cc1ccccc1)(C(=O)NC1CCOC1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12.Cn1cnc(COC(=O)C(C)(Cc2ccccc2)c2ccnc3c(-c4ccc(C(F)(F)F)cc4)cnn23)c1
InChIInChI=1S/C28H24F3N5O2.C27H25F3N4O2/c1-27(14-19-6-4-3-5-7-19,26(37)38-17-22-16-35(2)18-33-22)24-12-13-32-25-23(15-34-36(24)25)20-8-10-21(11-9-20)28(29,30)31;1-26(15-18-5-3-2-4-6-18,25(35)33-21-12-14-36-17-21)23-11-13-31-24-22(16-32-34(23)24)19-7-9-20(10-8-19)27(28,29)30/h3-13,15-16,18H,14,17H2,1-2H3;2-11,13,16,21H,12,14-15,17H2,1H3,(H,33,35)
InChIKeyUSABXXOWRAKKID-UHFFFAOYSA-N
XLogP10.21
TPSA142.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.04
LogP ≤ 510.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide?
The IUPAC name of (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide (CID 87217199) is (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide.
What is the SMILES notation for (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide?
The canonical SMILES for (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide is CC(Cc1ccccc1)(C(=O)NC1CCOC1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12.Cn1cnc(COC(=O)C(C)(Cc2ccccc2)c2ccnc3c(-c4ccc(C(F)(F)F)cc4)cnn23)c1.
What is the InChIKey of (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide?
The InChIKey is USABXXOWRAKKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O2.C27H25F3N4O2/c1-27(14-19-6-4-3-5-7-19,26(37)38-17-22-16-35(2)18-33-22)24-12-13-32-25-23(15-34-36(24)25)20-8-10-21(11-9-20)28(29,30)31;1-26(15-18-5-3-2-4-6-18,25(35)33-21-12-14-36-17-21)23-11-13-31-24-22(16-32-34(23)24)19-7-9-20(10-8-19)27(28,29)30/h3-13,15-16,18H,14,17H2,1-2H3;2-11,13,16,21H,12,14-15,17H2,1H3,(H,33,35).
What are the key properties of (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide?
(1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide has a molecular weight of 1014.04 g/mol, XLogP of 10.21, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide is sourced from PubChem (CID 87217199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).