3-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methyl-5-[[[4-(trifluoromethyl)phenyl]methoxymethylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C25H25F3N4O4 — CID 67095459

IUPAC3-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methyl-5-[[[4-(trifluoromethyl)phenyl]methoxymethylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(C)[nH]n3c(=O)cc(CNCOCc4ccc(C(F)(F)F)cc4)nc23)cc1CO
InChIInChI=1S/C25H25F3N4O4/c1-15-23(17-5-8-21(35-2)18(9-17)12-33)24-30-20(10-22(34)32(24)31-15)11-29-14-36-13-16-3-6-19(7-4-16)25(26,27)28/h3-10,29,31,33H,11-14H2,1-2H3
InChIKeyRNRDVGONXYCIQQ-UHFFFAOYSA-N
MW502.49 g/mol
LogP3.78
Rot. Bonds9

About 3-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methyl-5-[[[4-(trifluoromethyl)phenyl]methoxymethylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methyl-5-[[[4-(trifluoromethyl)phenyl]methoxymethylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 67095459) has the molecular formula C25H25F3N4O4 and a molecular weight of 502.49 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methyl-5-[[[4-(trifluoromethyl)phenyl]methoxymethylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methyl-5-[[[4-(trifluoromethyl)phenyl]methoxymethylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID67095459
Molecular FormulaC25H25F3N4O4
Molecular Weight502.49 g/mol
Exact Mass502.18
IUPAC Name3-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methyl-5-[[[4-(trifluoromethyl)phenyl]methoxymethylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(C)[nH]n3c(=O)cc(CNCOCc4ccc(C(F)(F)F)cc4)nc23)cc1CO
InChIInChI=1S/C25H25F3N4O4/c1-15-23(17-5-8-21(35-2)18(9-17)12-33)24-30-20(10-22(34)32(24)31-15)11-29-14-36-13-16-3-6-19(7-4-16)25(26,27)28/h3-10,29,31,33H,11-14H2,1-2H3
InChIKeyRNRDVGONXYCIQQ-UHFFFAOYSA-N
XLogP3.78
TPSA100.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methyl-5-[[[4-(trifluoromethyl)phenyl]methoxymethylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methyl-5-[[[4-(trifluoromethyl)phenyl]methoxymethylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methyl-5-[[[4-(trifluoromethyl)phenyl]methoxymethylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 67095459) is 3-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methyl-5-[[[4-(trifluoromethyl)phenyl]methoxymethylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methyl-5-[[[4-(trifluoromethyl)phenyl]methoxymethylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methyl-5-[[[4-(trifluoromethyl)phenyl]methoxymethylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2c(C)[nH]n3c(=O)cc(CNCOCc4ccc(C(F)(F)F)cc4)nc23)cc1CO.
What is the InChIKey of 3-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methyl-5-[[[4-(trifluoromethyl)phenyl]methoxymethylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is RNRDVGONXYCIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4/c1-15-23(17-5-8-21(35-2)18(9-17)12-33)24-30-20(10-22(34)32(24)31-15)11-29-14-36-13-16-3-6-19(7-4-16)25(26,27)28/h3-10,29,31,33H,11-14H2,1-2H3.
What are the key properties of 3-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methyl-5-[[[4-(trifluoromethyl)phenyl]methoxymethylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methyl-5-[[[4-(trifluoromethyl)phenyl]methoxymethylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 502.49 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methyl-5-[[[4-(trifluoromethyl)phenyl]methoxymethylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 67095459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).