2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one

C18H12BrN3OS — CID 2841624

IUPAC2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one
SMILESO=c1cc(-c2ccccc2)[nH]n1-c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C18H12BrN3OS/c19-14-8-6-13(7-9-14)16-11-24-18(20-16)22-17(23)10-15(21-22)12-4-2-1-3-5-12/h1-11,21H
InChIKeyQHNKRFYSOQTCTK-UHFFFAOYSA-N
MW398.29 g/mol
LogP4.72
Rot. Bonds3

About 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one

2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one (PubChem CID 2841624) has the molecular formula C18H12BrN3OS and a molecular weight of 398.29 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one
PubChem CID2841624
Molecular FormulaC18H12BrN3OS
Molecular Weight398.29 g/mol
Exact Mass396.99
IUPAC Name2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one
SMILESO=c1cc(-c2ccccc2)[nH]n1-c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C18H12BrN3OS/c19-14-8-6-13(7-9-14)16-11-24-18(20-16)22-17(23)10-15(21-22)12-4-2-1-3-5-12/h1-11,21H
InChIKeyQHNKRFYSOQTCTK-UHFFFAOYSA-N
XLogP4.72
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one (CID 2841624) is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one is O=c1cc(-c2ccccc2)[nH]n1-c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one?
The InChIKey is QHNKRFYSOQTCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3OS/c19-14-8-6-13(7-9-14)16-11-24-18(20-16)22-17(23)10-15(21-22)12-4-2-1-3-5-12/h1-11,21H.
What are the key properties of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one?
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one has a molecular weight of 398.29 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 2841624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).