[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1,3,5-trimethylpyrazole-4-carboxylate

C22H19FN4O3 — CID 18131033

IUPAC[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1,3,5-trimethylpyrazole-4-carboxylate
SMILESCc1nn(C)c(C)c1C(=O)OCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C22H19FN4O3/c1-13-20(14(2)26(3)25-13)22(29)30-12-19-24-18-7-5-4-6-17(18)21(28)27(19)16-10-8-15(23)9-11-16/h4-11H,12H2,1-3H3
InChIKeyAAEXMVBSMJKMLV-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.23
Rot. Bonds4

About [3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1,3,5-trimethylpyrazole-4-carboxylate

[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1,3,5-trimethylpyrazole-4-carboxylate (PubChem CID 18131033) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1,3,5-trimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1,3,5-trimethylpyrazole-4-carboxylate
PubChem CID18131033
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Name[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1,3,5-trimethylpyrazole-4-carboxylate
SMILESCc1nn(C)c(C)c1C(=O)OCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C22H19FN4O3/c1-13-20(14(2)26(3)25-13)22(29)30-12-19-24-18-7-5-4-6-17(18)21(28)27(19)16-10-8-15(23)9-11-16/h4-11H,12H2,1-3H3
InChIKeyAAEXMVBSMJKMLV-UHFFFAOYSA-N
XLogP3.23
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]acetamide
CID 110294904
[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1-acetylpyrrolidine-2-carboxylate
CID 42922268
benzyl N-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]carbamate
CID 24807791
2-ethyl-3-phenylquinazolin-4-one
CID 719985
2-(azepan-1-ylmethyl)-3-(4-fluorophenyl)quinazolin-4-one
CID 991488
4-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]benzoic acid
CID 12626569
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2348050
ethane;2-ethyl-3-(4-methylphenyl)quinazolin-4-one
CID 90844218
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
3-[4-(4-oxo-2-propylquinazolin-3-yl)phenyl]-2-propylquinazolin-4-one
CID 12631795
ethyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 744635
3-(4-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-one
CID 24526107

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1,3,5-trimethylpyrazole-4-carboxylate?
The IUPAC name of [3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1,3,5-trimethylpyrazole-4-carboxylate (CID 18131033) is [3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1,3,5-trimethylpyrazole-4-carboxylate.
What is the SMILES notation for [3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1,3,5-trimethylpyrazole-4-carboxylate?
The canonical SMILES for [3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1,3,5-trimethylpyrazole-4-carboxylate is Cc1nn(C)c(C)c1C(=O)OCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of [3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1,3,5-trimethylpyrazole-4-carboxylate?
The InChIKey is AAEXMVBSMJKMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-13-20(14(2)26(3)25-13)22(29)30-12-19-24-18-7-5-4-6-17(18)21(28)27(19)16-10-8-15(23)9-11-16/h4-11H,12H2,1-3H3.
What are the key properties of [3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1,3,5-trimethylpyrazole-4-carboxylate?
[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1,3,5-trimethylpyrazole-4-carboxylate has a molecular weight of 406.42 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1,3,5-trimethylpyrazole-4-carboxylate is sourced from PubChem (CID 18131033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).