3-[(3,5-dimethoxyphenyl)methyl]-6-(hydroxymethyl)-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one

C23H21F3N4O4 — CID 164835509

IUPAC3-[(3,5-dimethoxyphenyl)methyl]-6-(hydroxymethyl)-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one
SMILESCOc1cc(Cn2cnc3c(-c4cn(C)nc4C(F)(F)F)cc(CO)cc3c2=O)cc(OC)c1
InChIInChI=1S/C23H21F3N4O4/c1-29-10-19(21(28-29)23(24,25)26)17-6-14(11-31)7-18-20(17)27-12-30(22(18)32)9-13-4-15(33-2)8-16(5-13)34-3/h4-8,10,12,31H,9,11H2,1-3H3
InChIKeyYWJBFTLTJGGALK-UHFFFAOYSA-N
MW474.44 g/mol
LogP3.37
Rot. Bonds6

About 3-[(3,5-dimethoxyphenyl)methyl]-6-(hydroxymethyl)-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one

3-[(3,5-dimethoxyphenyl)methyl]-6-(hydroxymethyl)-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one (PubChem CID 164835509) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is 3-[(3,5-dimethoxyphenyl)methyl]-6-(hydroxymethyl)-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(3,5-dimethoxyphenyl)methyl]-6-(hydroxymethyl)-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one
PubChem CID164835509
Molecular FormulaC23H21F3N4O4
Molecular Weight474.44 g/mol
Exact Mass474.15
IUPAC Name3-[(3,5-dimethoxyphenyl)methyl]-6-(hydroxymethyl)-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one
SMILESCOc1cc(Cn2cnc3c(-c4cn(C)nc4C(F)(F)F)cc(CO)cc3c2=O)cc(OC)c1
InChIInChI=1S/C23H21F3N4O4/c1-29-10-19(21(28-29)23(24,25)26)17-6-14(11-31)7-18-20(17)27-12-30(22(18)32)9-13-4-15(33-2)8-16(5-13)34-3/h4-8,10,12,31H,9,11H2,1-3H3
InChIKeyYWJBFTLTJGGALK-UHFFFAOYSA-N
XLogP3.37
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-(bromomethyl)-3-[(3,5-dimethoxyphenyl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one
CID 164835533
3-[(3,5-dimethoxyphenyl)methyl]-6-[(2-imino-3-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one
CID 155382299
2-(6-methoxyquinolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314308
2-(8-methoxy-3-methylquinolin-5-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314534
4-(6-methoxyquinolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 155382270
[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-phenylmethoxyphenyl]methanol
CID 155746018
N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-(N'-methylcarbamimidoyl)methanimidamide
CID 155382305
2-(8-ethyl-6-methoxyquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314268
7-[(5-imino-1-methyl-1,2,4-triazol-4-yl)methyl]-4-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 155382242
2-(6-ethyl-8-methoxycinnolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 166118916
6-chloro-3-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one
CID 155369399
ethyl 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxyquinoline-8-carboxylate
CID 167314465

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethoxyphenyl)methyl]-6-(hydroxymethyl)-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one?
The IUPAC name of 3-[(3,5-dimethoxyphenyl)methyl]-6-(hydroxymethyl)-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one (CID 164835509) is 3-[(3,5-dimethoxyphenyl)methyl]-6-(hydroxymethyl)-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one.
What is the SMILES notation for 3-[(3,5-dimethoxyphenyl)methyl]-6-(hydroxymethyl)-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one?
The canonical SMILES for 3-[(3,5-dimethoxyphenyl)methyl]-6-(hydroxymethyl)-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one is COc1cc(Cn2cnc3c(-c4cn(C)nc4C(F)(F)F)cc(CO)cc3c2=O)cc(OC)c1.
What is the InChIKey of 3-[(3,5-dimethoxyphenyl)methyl]-6-(hydroxymethyl)-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one?
The InChIKey is YWJBFTLTJGGALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4/c1-29-10-19(21(28-29)23(24,25)26)17-6-14(11-31)7-18-20(17)27-12-30(22(18)32)9-13-4-15(33-2)8-16(5-13)34-3/h4-8,10,12,31H,9,11H2,1-3H3.
What are the key properties of 3-[(3,5-dimethoxyphenyl)methyl]-6-(hydroxymethyl)-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one?
3-[(3,5-dimethoxyphenyl)methyl]-6-(hydroxymethyl)-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one has a molecular weight of 474.44 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethoxyphenyl)methyl]-6-(hydroxymethyl)-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one is sourced from PubChem (CID 164835509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).