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

C18H14BrCl2N5O — CID 71769642

IUPAC2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-3,8-dimethyl-1,2-dihydroquinazolin-4-one
SMILESCc1cc(Cl)cc2c1NC(c1cc(Br)nn1-c1ncccc1Cl)N(C)C2=O
InChIInChI=1S/C18H14BrCl2N5O/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/h3-8,17,23H,1-2H3
InChIKeyBBGOMFAEASLQPP-UHFFFAOYSA-N
MW467.15 g/mol
LogP4.84
Rot. Bonds2

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

2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-3,8-dimethyl-1,2-dihydroquinazolin-4-one (PubChem CID 71769642) has the molecular formula C18H14BrCl2N5O and a molecular weight of 467.15 g/mol. Its IUPAC name is 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-3,8-dimethyl-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-3,8-dimethyl-1,2-dihydroquinazolin-4-one
PubChem CID71769642
Molecular FormulaC18H14BrCl2N5O
Molecular Weight467.15 g/mol
Exact Mass464.98
IUPAC Name2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-3,8-dimethyl-1,2-dihydroquinazolin-4-one
SMILESCc1cc(Cl)cc2c1NC(c1cc(Br)nn1-c1ncccc1Cl)N(C)C2=O
InChIInChI=1S/C18H14BrCl2N5O/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/h3-8,17,23H,1-2H3
InChIKeyBBGOMFAEASLQPP-UHFFFAOYSA-N
XLogP4.84
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.15
LogP ≤ 54.84
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-3,8-dimethyl-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-3,8-dimethyl-1,2-dihydroquinazolin-4-one (CID 71769642) is 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-3,8-dimethyl-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-3,8-dimethyl-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-3,8-dimethyl-1,2-dihydroquinazolin-4-one is Cc1cc(Cl)cc2c1NC(c1cc(Br)nn1-c1ncccc1Cl)N(C)C2=O.
What is the InChIKey of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-3,8-dimethyl-1,2-dihydroquinazolin-4-one?
The InChIKey is BBGOMFAEASLQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrCl2N5O/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/h3-8,17,23H,1-2H3.
What are the key properties of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-3,8-dimethyl-1,2-dihydroquinazolin-4-one?
2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-3,8-dimethyl-1,2-dihydroquinazolin-4-one has a molecular weight of 467.15 g/mol, XLogP of 4.84, 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-3,8-dimethyl-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 71769642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).