7-bromo-3-[(1-ethylpyrazol-4-yl)methyl]quinazolin-4-one

C14H13BrN4O — CID 115299850

IUPAC7-bromo-3-[(1-ethylpyrazol-4-yl)methyl]quinazolin-4-one
SMILESCCn1cc(Cn2cnc3cc(Br)ccc3c2=O)cn1
InChIInChI=1S/C14H13BrN4O/c1-2-19-8-10(6-17-19)7-18-9-16-13-5-11(15)3-4-12(13)14(18)20/h3-6,8-9H,2,7H2,1H3
InChIKeyLYOKMZKWNCFOOE-UHFFFAOYSA-N
MW333.19 g/mol
LogP2.42
Rot. Bonds3

About 7-bromo-3-[(1-ethylpyrazol-4-yl)methyl]quinazolin-4-one

7-bromo-3-[(1-ethylpyrazol-4-yl)methyl]quinazolin-4-one (PubChem CID 115299850) has the molecular formula C14H13BrN4O and a molecular weight of 333.19 g/mol. Its IUPAC name is 7-bromo-3-[(1-ethylpyrazol-4-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-3-[(1-ethylpyrazol-4-yl)methyl]quinazolin-4-one
PubChem CID115299850
Molecular FormulaC14H13BrN4O
Molecular Weight333.19 g/mol
Exact Mass332.03
IUPAC Name7-bromo-3-[(1-ethylpyrazol-4-yl)methyl]quinazolin-4-one
SMILESCCn1cc(Cn2cnc3cc(Br)ccc3c2=O)cn1
InChIInChI=1S/C14H13BrN4O/c1-2-19-8-10(6-17-19)7-18-9-16-13-5-11(15)3-4-12(13)14(18)20/h3-6,8-9H,2,7H2,1H3
InChIKeyLYOKMZKWNCFOOE-UHFFFAOYSA-N
XLogP2.42
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-7-bromoquinazolin-4-one
CID 23158166
7-bromo-3-(thiophen-3-ylmethyl)quinazolin-4-one
CID 115299855
7-bromo-3-[(4-bromo-2-chlorophenyl)methyl]quinazolin-4-one
CID 115626505
7-bromo-3-[(4-chloro-3-fluorophenyl)methyl]quinazolin-4-one
CID 102794573
3-[(7-bromo-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 78961074
7-bromo-3-(2-phenylethyl)quinazolin-4-one
CID 79035663
6-bromo-3-[(4-bromophenyl)methyl]quinazolin-4-one
CID 3414977
6-chloro-3-[2-(1-ethylpyrazol-4-yl)ethyl]-7-fluoroquinazolin-4-one
CID 138001717
7-bromo-3-[(E)-3-chloroprop-2-enyl]quinazolin-4-one
CID 81435822
1-[(1-ethylpyrazol-4-yl)methyl]-5,6-difluorobenzimidazole
CID 116620874
7-bromo-3-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]quinazolin-4-one
CID 78961579
7-bromo-3-(3,3,3-trifluoropropyl)quinazolin-4-one
CID 78961139

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[(1-ethylpyrazol-4-yl)methyl]quinazolin-4-one?
The IUPAC name of 7-bromo-3-[(1-ethylpyrazol-4-yl)methyl]quinazolin-4-one (CID 115299850) is 7-bromo-3-[(1-ethylpyrazol-4-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 7-bromo-3-[(1-ethylpyrazol-4-yl)methyl]quinazolin-4-one?
The canonical SMILES for 7-bromo-3-[(1-ethylpyrazol-4-yl)methyl]quinazolin-4-one is CCn1cc(Cn2cnc3cc(Br)ccc3c2=O)cn1.
What is the InChIKey of 7-bromo-3-[(1-ethylpyrazol-4-yl)methyl]quinazolin-4-one?
The InChIKey is LYOKMZKWNCFOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O/c1-2-19-8-10(6-17-19)7-18-9-16-13-5-11(15)3-4-12(13)14(18)20/h3-6,8-9H,2,7H2,1H3.
What are the key properties of 7-bromo-3-[(1-ethylpyrazol-4-yl)methyl]quinazolin-4-one?
7-bromo-3-[(1-ethylpyrazol-4-yl)methyl]quinazolin-4-one has a molecular weight of 333.19 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[(1-ethylpyrazol-4-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 115299850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).