2-[5-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one

C22H16BrN3OS — CID 90676767

IUPAC2-[5-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESO=C1CSC(N2N=C(c3ccc(Br)cc3)CC2c2ccc3ccccc3c2)=N1
InChIInChI=1S/C22H16BrN3OS/c23-18-9-7-15(8-10-18)19-12-20(26(25-19)22-24-21(27)13-28-22)17-6-5-14-3-1-2-4-16(14)11-17/h1-11,20H,12-13H2
InChIKeyZTJMSEMWBCKHCF-UHFFFAOYSA-N
MW450.36 g/mol
LogP5.38
Rot. Bonds2

About 2-[5-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one

2-[5-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (PubChem CID 90676767) has the molecular formula C22H16BrN3OS and a molecular weight of 450.36 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
PubChem CID90676767
Molecular FormulaC22H16BrN3OS
Molecular Weight450.36 g/mol
Exact Mass449.02
IUPAC Name2-[5-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESO=C1CSC(N2N=C(c3ccc(Br)cc3)CC2c2ccc3ccccc3c2)=N1
InChIInChI=1S/C22H16BrN3OS/c23-18-9-7-15(8-10-18)19-12-20(26(25-19)22-24-21(27)13-28-22)17-6-5-14-3-1-2-4-16(14)11-17/h1-11,20H,12-13H2
InChIKeyZTJMSEMWBCKHCF-UHFFFAOYSA-N
XLogP5.38
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.36
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The IUPAC name of 2-[5-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (CID 90676767) is 2-[5-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.
What is the SMILES notation for 2-[5-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The canonical SMILES for 2-[5-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is O=C1CSC(N2N=C(c3ccc(Br)cc3)CC2c2ccc3ccccc3c2)=N1.
What is the InChIKey of 2-[5-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The InChIKey is ZTJMSEMWBCKHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3OS/c23-18-9-7-15(8-10-18)19-12-20(26(25-19)22-24-21(27)13-28-22)17-6-5-14-3-1-2-4-16(14)11-17/h1-11,20H,12-13H2.
What are the key properties of 2-[5-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
2-[5-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one has a molecular weight of 450.36 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 90676767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).