5,7-dichloro-8-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-one

C14H12Cl2N4O2 — CID 59726041

IUPAC5,7-dichloro-8-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-one
SMILESCc1nn(C)c(C)c1-n1cnc2c(O)c(Cl)cc(Cl)c2c1=O
InChIInChI=1S/C14H12Cl2N4O2/c1-6-12(7(2)19(3)18-6)20-5-17-11-10(14(20)22)8(15)4-9(16)13(11)21/h4-5,21H,1-3H3
InChIKeyNMJYKBWPGKTSHD-UHFFFAOYSA-N
MW339.18 g/mol
LogP2.75
Rot. Bonds1

About 5,7-dichloro-8-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-one

5,7-dichloro-8-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-one (PubChem CID 59726041) has the molecular formula C14H12Cl2N4O2 and a molecular weight of 339.18 g/mol. Its IUPAC name is 5,7-dichloro-8-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-one.

Molecular Properties

Compound Name5,7-dichloro-8-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-one
PubChem CID59726041
Molecular FormulaC14H12Cl2N4O2
Molecular Weight339.18 g/mol
Exact Mass338.03
IUPAC Name5,7-dichloro-8-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-one
SMILESCc1nn(C)c(C)c1-n1cnc2c(O)c(Cl)cc(Cl)c2c1=O
InChIInChI=1S/C14H12Cl2N4O2/c1-6-12(7(2)19(3)18-6)20-5-17-11-10(14(20)22)8(15)4-9(16)13(11)21/h4-5,21H,1-3H3
InChIKeyNMJYKBWPGKTSHD-UHFFFAOYSA-N
XLogP2.75
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-8-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-one?
The IUPAC name of 5,7-dichloro-8-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-one (CID 59726041) is 5,7-dichloro-8-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-one.
What is the SMILES notation for 5,7-dichloro-8-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-one?
The canonical SMILES for 5,7-dichloro-8-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-one is Cc1nn(C)c(C)c1-n1cnc2c(O)c(Cl)cc(Cl)c2c1=O.
What is the InChIKey of 5,7-dichloro-8-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-one?
The InChIKey is NMJYKBWPGKTSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4O2/c1-6-12(7(2)19(3)18-6)20-5-17-11-10(14(20)22)8(15)4-9(16)13(11)21/h4-5,21H,1-3H3.
What are the key properties of 5,7-dichloro-8-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-one?
5,7-dichloro-8-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-one has a molecular weight of 339.18 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-8-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-one is sourced from PubChem (CID 59726041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).