4-[[3-(3-methyl-4-oxoquinazolin-6-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]benzamide

C27H20F3N5O2 — CID 175731038

IUPAC4-[[3-(3-methyl-4-oxoquinazolin-6-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]benzamide
SMILESCn1cnc2ccc(-c3cc(-c4ccc(C(F)(F)F)cc4)n(Cc4ccc(C(N)=O)cc4)n3)cc2c1=O
InChIInChI=1S/C27H20F3N5O2/c1-34-15-32-22-11-8-19(12-21(22)26(34)37)23-13-24(17-6-9-20(10-7-17)27(28,29)30)35(33-23)14-16-2-4-18(5-3-16)25(31)36/h2-13,15H,14H2,1H3,(H2,31,36)
InChIKeyROUIMISKYLACEU-UHFFFAOYSA-N
MW503.48 g/mol
LogP4.63
Rot. Bonds5

About 4-[[3-(3-methyl-4-oxoquinazolin-6-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]benzamide

4-[[3-(3-methyl-4-oxoquinazolin-6-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]benzamide (PubChem CID 175731038) has the molecular formula C27H20F3N5O2 and a molecular weight of 503.48 g/mol. Its IUPAC name is 4-[[3-(3-methyl-4-oxoquinazolin-6-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[3-(3-methyl-4-oxoquinazolin-6-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]benzamide
PubChem CID175731038
Molecular FormulaC27H20F3N5O2
Molecular Weight503.48 g/mol
Exact Mass503.16
IUPAC Name4-[[3-(3-methyl-4-oxoquinazolin-6-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]benzamide
SMILESCn1cnc2ccc(-c3cc(-c4ccc(C(F)(F)F)cc4)n(Cc4ccc(C(N)=O)cc4)n3)cc2c1=O
InChIInChI=1S/C27H20F3N5O2/c1-34-15-32-22-11-8-19(12-21(22)26(34)37)23-13-24(17-6-9-20(10-7-17)27(28,29)30)35(33-23)14-16-2-4-18(5-3-16)25(31)36/h2-13,15H,14H2,1H3,(H2,31,36)
InChIKeyROUIMISKYLACEU-UHFFFAOYSA-N
XLogP4.63
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-6-yl)pyrazol-1-yl]methyl]-N-hydroxybenzamide
CID 164522448
[5-(3-methyl-4-oxoquinazolin-6-yl)-3-phenylpyrazol-1-yl]methyl benzoate
CID 175730827
[2-oxo-2-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-6-yl]amino]ethyl] acetate
CID 25158722
4-[1-[(4-chlorophenyl)methyl]-6-oxopyridazin-3-yl]benzamide
CID 148783053
6-tert-butyl-3-methylquinazolin-4-one
CID 59391740
3-methyl-6-[2-(trifluoromethyl)phenyl]quinazolin-4-one
CID 166273309
4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-(4-methylphenyl)pyrazol-1-yl]methyl]-N-hydroxybenzamide
CID 164522483
2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid
CID 10076914
4-[[6-(2-methylpropoxy)-4-oxoquinazolin-3-yl]methyl]benzamide
CID 174523482
4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-hydroxybenzamide
CID 164522437
1-[(3,4-dichlorophenyl)methyl]-3-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole
CID 68745288
4-[[5-[4-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-hydroxybenzamide
CID 174870339

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-methyl-4-oxoquinazolin-6-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]benzamide?
The IUPAC name of 4-[[3-(3-methyl-4-oxoquinazolin-6-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]benzamide (CID 175731038) is 4-[[3-(3-methyl-4-oxoquinazolin-6-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[[3-(3-methyl-4-oxoquinazolin-6-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]benzamide?
The canonical SMILES for 4-[[3-(3-methyl-4-oxoquinazolin-6-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]benzamide is Cn1cnc2ccc(-c3cc(-c4ccc(C(F)(F)F)cc4)n(Cc4ccc(C(N)=O)cc4)n3)cc2c1=O.
What is the InChIKey of 4-[[3-(3-methyl-4-oxoquinazolin-6-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]benzamide?
The InChIKey is ROUIMISKYLACEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O2/c1-34-15-32-22-11-8-19(12-21(22)26(34)37)23-13-24(17-6-9-20(10-7-17)27(28,29)30)35(33-23)14-16-2-4-18(5-3-16)25(31)36/h2-13,15H,14H2,1H3,(H2,31,36).
What are the key properties of 4-[[3-(3-methyl-4-oxoquinazolin-6-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]benzamide?
4-[[3-(3-methyl-4-oxoquinazolin-6-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]benzamide has a molecular weight of 503.48 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-methyl-4-oxoquinazolin-6-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]benzamide is sourced from PubChem (CID 175731038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).