1-(1,3-benzothiazol-2-yl)-3-(3-bromophenyl)indeno[2,1-d]pyrazol-4-one

C23H12BrN3OS — CID 166450254

IUPAC1-(1,3-benzothiazol-2-yl)-3-(3-bromophenyl)indeno[2,1-d]pyrazol-4-one
SMILESO=C1c2ccccc2-c2c1c(-c1cccc(Br)c1)nn2-c1nc2ccccc2s1
InChIInChI=1S/C23H12BrN3OS/c24-14-7-5-6-13(12-14)20-19-21(15-8-1-2-9-16(15)22(19)28)27(26-20)23-25-17-10-3-4-11-18(17)29-23/h1-12H
InChIKeyYJJAQQPQHYMVPM-UHFFFAOYSA-N
MW458.34 g/mol
LogP6.12
Rot. Bonds2

About 1-(1,3-benzothiazol-2-yl)-3-(3-bromophenyl)indeno[2,1-d]pyrazol-4-one

1-(1,3-benzothiazol-2-yl)-3-(3-bromophenyl)indeno[2,1-d]pyrazol-4-one (PubChem CID 166450254) has the molecular formula C23H12BrN3OS and a molecular weight of 458.34 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-(3-bromophenyl)indeno[2,1-d]pyrazol-4-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-(3-bromophenyl)indeno[2,1-d]pyrazol-4-one
PubChem CID166450254
Molecular FormulaC23H12BrN3OS
Molecular Weight458.34 g/mol
Exact Mass456.99
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-(3-bromophenyl)indeno[2,1-d]pyrazol-4-one
SMILESO=C1c2ccccc2-c2c1c(-c1cccc(Br)c1)nn2-c1nc2ccccc2s1
InChIInChI=1S/C23H12BrN3OS/c24-14-7-5-6-13(12-14)20-19-21(15-8-1-2-9-16(15)22(19)28)27(26-20)23-25-17-10-3-4-11-18(17)29-23/h1-12H
InChIKeyYJJAQQPQHYMVPM-UHFFFAOYSA-N
XLogP6.12
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.34
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(3-bromophenyl)indeno[2,1-d]pyrazol-4-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(3-bromophenyl)indeno[2,1-d]pyrazol-4-one (CID 166450254) is 1-(1,3-benzothiazol-2-yl)-3-(3-bromophenyl)indeno[2,1-d]pyrazol-4-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-(3-bromophenyl)indeno[2,1-d]pyrazol-4-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-(3-bromophenyl)indeno[2,1-d]pyrazol-4-one is O=C1c2ccccc2-c2c1c(-c1cccc(Br)c1)nn2-c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-(3-bromophenyl)indeno[2,1-d]pyrazol-4-one?
The InChIKey is YJJAQQPQHYMVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12BrN3OS/c24-14-7-5-6-13(12-14)20-19-21(15-8-1-2-9-16(15)22(19)28)27(26-20)23-25-17-10-3-4-11-18(17)29-23/h1-12H.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-(3-bromophenyl)indeno[2,1-d]pyrazol-4-one?
1-(1,3-benzothiazol-2-yl)-3-(3-bromophenyl)indeno[2,1-d]pyrazol-4-one has a molecular weight of 458.34 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-(3-bromophenyl)indeno[2,1-d]pyrazol-4-one is sourced from PubChem (CID 166450254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).