8-bromo-2-chloro-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one

C13H10BrClN4O — CID 170744319

IUPAC8-bromo-2-chloro-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one
SMILESCn1cc(Cn2c(Cl)nc3c(Br)cccc3c2=O)cn1
InChIInChI=1S/C13H10BrClN4O/c1-18-6-8(5-16-18)7-19-12(20)9-3-2-4-10(14)11(9)17-13(19)15/h2-6H,7H2,1H3
InChIKeyFLPXMPJZZZFJJL-UHFFFAOYSA-N
MW353.61 g/mol
LogP2.59
Rot. Bonds2

About 8-bromo-2-chloro-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one

8-bromo-2-chloro-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one (PubChem CID 170744319) has the molecular formula C13H10BrClN4O and a molecular weight of 353.61 g/mol. Its IUPAC name is 8-bromo-2-chloro-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name8-bromo-2-chloro-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one
PubChem CID170744319
Molecular FormulaC13H10BrClN4O
Molecular Weight353.61 g/mol
Exact Mass351.97
IUPAC Name8-bromo-2-chloro-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one
SMILESCn1cc(Cn2c(Cl)nc3c(Br)cccc3c2=O)cn1
InChIInChI=1S/C13H10BrClN4O/c1-18-6-8(5-16-18)7-19-12(20)9-3-2-4-10(14)11(9)17-13(19)15/h2-6H,7H2,1H3
InChIKeyFLPXMPJZZZFJJL-UHFFFAOYSA-N
XLogP2.59
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.61
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-chloro-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one?
The IUPAC name of 8-bromo-2-chloro-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one (CID 170744319) is 8-bromo-2-chloro-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 8-bromo-2-chloro-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one?
The canonical SMILES for 8-bromo-2-chloro-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one is Cn1cc(Cn2c(Cl)nc3c(Br)cccc3c2=O)cn1.
What is the InChIKey of 8-bromo-2-chloro-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one?
The InChIKey is FLPXMPJZZZFJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN4O/c1-18-6-8(5-16-18)7-19-12(20)9-3-2-4-10(14)11(9)17-13(19)15/h2-6H,7H2,1H3.
What are the key properties of 8-bromo-2-chloro-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one?
8-bromo-2-chloro-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one has a molecular weight of 353.61 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-chloro-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 170744319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).