ethyl 1-[4-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C24H20F3N5O4 — CID 55624722

IUPACethyl 1-[4-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC(=O)Cn3c(C)nc4ccccc4c3=O)cc2)c1C(F)(F)F
InChIInChI=1S/C24H20F3N5O4/c1-3-36-23(35)18-12-28-32(21(18)24(25,26)27)16-10-8-15(9-11-16)30-20(33)13-31-14(2)29-19-7-5-4-6-17(19)22(31)34/h4-12H,3,13H2,1-2H3,(H,30,33)
InChIKeyKCIZAKAANLDMEE-UHFFFAOYSA-N
MW499.45 g/mol
LogP3.72
Rot. Bonds6

About ethyl 1-[4-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 55624722) has the molecular formula C24H20F3N5O4 and a molecular weight of 499.45 g/mol. Its IUPAC name is ethyl 1-[4-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID55624722
Molecular FormulaC24H20F3N5O4
Molecular Weight499.45 g/mol
Exact Mass499.15
IUPAC Nameethyl 1-[4-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC(=O)Cn3c(C)nc4ccccc4c3=O)cc2)c1C(F)(F)F
InChIInChI=1S/C24H20F3N5O4/c1-3-36-23(35)18-12-28-32(21(18)24(25,26)27)16-10-8-15(9-11-16)30-20(33)13-31-14(2)29-19-7-5-4-6-17(19)22(31)34/h4-12H,3,13H2,1-2H3,(H,30,33)
InChIKeyKCIZAKAANLDMEE-UHFFFAOYSA-N
XLogP3.72
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-[4-[3-(4-oxoquinazolin-3-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074506
ethyl 1-[4-[(2-aminoacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119293966
ethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074479
ethyl 1-[4-[3-(4-oxocinnolin-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55624747
ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 168653430
ethyl 1-[4-[(6-methylpyridine-2-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074523
ethyl 1-[4-[(4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52583500
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-[4-(quinolin-5-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52585255
ethyl 1-[4-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074499
ethyl 1-[4-(2-aminopentanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride
CID 119293969
ethyl 1-[4-(furan-3-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074504

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 55624722) is ethyl 1-[4-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(NC(=O)Cn3c(C)nc4ccccc4c3=O)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is KCIZAKAANLDMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O4/c1-3-36-23(35)18-12-28-32(21(18)24(25,26)27)16-10-8-15(9-11-16)30-20(33)13-31-14(2)29-19-7-5-4-6-17(19)22(31)34/h4-12H,3,13H2,1-2H3,(H,30,33).
What are the key properties of ethyl 1-[4-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 499.45 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 55624722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).