2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3H-quinazolin-4-one

C17H10BrCl2N5O — CID 135564546

IUPAC2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3H-quinazolin-4-one
SMILESCc1cc(Cl)cc2c(=O)[nH]c(-c3cc(Br)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C17H10BrCl2N5O/c1-8-5-9(19)6-10-14(8)22-15(23-17(10)26)12-7-13(18)24-25(12)16-11(20)3-2-4-21-16/h2-7H,1H3,(H,22,23,26)
InChIKeySKGIOUHBCKFJRT-UHFFFAOYSA-N
MW451.11 g/mol
LogP4.55
Rot. Bonds2

About 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3H-quinazolin-4-one

2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3H-quinazolin-4-one (PubChem CID 135564546) has the molecular formula C17H10BrCl2N5O and a molecular weight of 451.11 g/mol. Its IUPAC name is 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3H-quinazolin-4-one
PubChem CID135564546
Molecular FormulaC17H10BrCl2N5O
Molecular Weight451.11 g/mol
Exact Mass448.94
IUPAC Name2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3H-quinazolin-4-one
SMILESCc1cc(Cl)cc2c(=O)[nH]c(-c3cc(Br)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C17H10BrCl2N5O/c1-8-5-9(19)6-10-14(8)22-15(23-17(10)26)12-7-13(18)24-25(12)16-11(20)3-2-4-21-16/h2-7H,1H3,(H,22,23,26)
InChIKeySKGIOUHBCKFJRT-UHFFFAOYSA-N
XLogP4.55
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.11
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-8-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3H-quinazolin-4-one (CID 135564546) is 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3H-quinazolin-4-one is Cc1cc(Cl)cc2c(=O)[nH]c(-c3cc(Br)nn3-c3ncccc3Cl)nc12.
What is the InChIKey of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3H-quinazolin-4-one?
The InChIKey is SKGIOUHBCKFJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrCl2N5O/c1-8-5-9(19)6-10-14(8)22-15(23-17(10)26)12-7-13(18)24-25(12)16-11(20)3-2-4-21-16/h2-7H,1H3,(H,22,23,26).
What are the key properties of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3H-quinazolin-4-one?
2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3H-quinazolin-4-one has a molecular weight of 451.11 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 135564546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).