2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-3,8-dimethylquinazolin-4-one

C18H12BrCl2N5O — CID 10115786

IUPAC2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-3,8-dimethylquinazolin-4-one
SMILESCc1cc(Cl)cc2c(=O)n(C)c(-c3cc(Br)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C18H12BrCl2N5O/c1-9-6-10(20)7-11-15(9)23-17(25(2)18(11)27)13-8-14(19)24-26(13)16-12(21)4-3-5-22-16/h3-8H,1-2H3
InChIKeyQTUSYELSINABSI-UHFFFAOYSA-N
MW465.14 g/mol
LogP4.56
Rot. Bonds2

About 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-3,8-dimethylquinazolin-4-one

2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-3,8-dimethylquinazolin-4-one (PubChem CID 10115786) has the molecular formula C18H12BrCl2N5O and a molecular weight of 465.14 g/mol. Its IUPAC name is 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-3,8-dimethylquinazolin-4-one.

Molecular Properties

Compound Name2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-3,8-dimethylquinazolin-4-one
PubChem CID10115786
Molecular FormulaC18H12BrCl2N5O
Molecular Weight465.14 g/mol
Exact Mass462.96
IUPAC Name2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-3,8-dimethylquinazolin-4-one
SMILESCc1cc(Cl)cc2c(=O)n(C)c(-c3cc(Br)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C18H12BrCl2N5O/c1-9-6-10(20)7-11-15(9)23-17(25(2)18(11)27)13-8-14(19)24-26(13)16-12(21)4-3-5-22-16/h3-8H,1-2H3
InChIKeyQTUSYELSINABSI-UHFFFAOYSA-N
XLogP4.56
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.14
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-3,8-dimethylquinazolin-4-one?
The IUPAC name of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-3,8-dimethylquinazolin-4-one (CID 10115786) is 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-3,8-dimethylquinazolin-4-one.
What is the SMILES notation for 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-3,8-dimethylquinazolin-4-one?
The canonical SMILES for 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-3,8-dimethylquinazolin-4-one is Cc1cc(Cl)cc2c(=O)n(C)c(-c3cc(Br)nn3-c3ncccc3Cl)nc12.
What is the InChIKey of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-3,8-dimethylquinazolin-4-one?
The InChIKey is QTUSYELSINABSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrCl2N5O/c1-9-6-10(20)7-11-15(9)23-17(25(2)18(11)27)13-8-14(19)24-26(13)16-12(21)4-3-5-22-16/h3-8H,1-2H3.
What are the key properties of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-3,8-dimethylquinazolin-4-one?
2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-3,8-dimethylquinazolin-4-one has a molecular weight of 465.14 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-3,8-dimethylquinazolin-4-one is sourced from PubChem (CID 10115786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).