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

C23H12FN3OS — CID 139237479

IUPAC1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)indeno[2,1-d]pyrazol-4-one
SMILESO=C1c2ccccc2-c2c1c(-c1ccc(F)cc1)nn2-c1nc2ccccc2s1
InChIInChI=1S/C23H12FN3OS/c24-14-11-9-13(10-12-14)20-19-21(15-5-1-2-6-16(15)22(19)28)27(26-20)23-25-17-7-3-4-8-18(17)29-23/h1-12H
InChIKeyQKAWUZWHRAMJOP-UHFFFAOYSA-N
MW397.43 g/mol
LogP5.50
Rot. Bonds2

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

1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)indeno[2,1-d]pyrazol-4-one (PubChem CID 139237479) has the molecular formula C23H12FN3OS and a molecular weight of 397.43 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)indeno[2,1-d]pyrazol-4-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)indeno[2,1-d]pyrazol-4-one
PubChem CID139237479
Molecular FormulaC23H12FN3OS
Molecular Weight397.43 g/mol
Exact Mass397.07
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)indeno[2,1-d]pyrazol-4-one
SMILESO=C1c2ccccc2-c2c1c(-c1ccc(F)cc1)nn2-c1nc2ccccc2s1
InChIInChI=1S/C23H12FN3OS/c24-14-11-9-13(10-12-14)20-19-21(15-5-1-2-6-16(15)22(19)28)27(26-20)23-25-17-7-3-4-8-18(17)29-23/h1-12H
InChIKeyQKAWUZWHRAMJOP-UHFFFAOYSA-N
XLogP5.50
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-(3-bromophenyl)indeno[2,1-d]pyrazol-4-one
CID 166450254
2-[4-(4-fluorophenyl)naphthalen-1-yl]-1,3-benzothiazole
CID 171056267
(4S)-1-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871240
(E,3R,5S)-7-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate
CID 175683301
2-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 3130488
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 51207918
1-(1,3-benzothiazol-2-yl)-1,2,4-triazole-3,5-diamine
CID 58976966
2-(1,3-benzothiazol-2-yl)-5-(3-fluorophenyl)-1,2,4-triazol-3-amine
CID 163322820
1-tert-butyl-3-phenylindeno[2,1-d]pyrazol-4-one
CID 12847969
copper bis(2-[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonyl-3-methylpyrazol-5-yl]phenolate)
CID 71722126
2-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1,3-benzothiazole
CID 132527612
2-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one
CID 25016626

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)indeno[2,1-d]pyrazol-4-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)indeno[2,1-d]pyrazol-4-one (CID 139237479) is 1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)indeno[2,1-d]pyrazol-4-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)indeno[2,1-d]pyrazol-4-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)indeno[2,1-d]pyrazol-4-one is O=C1c2ccccc2-c2c1c(-c1ccc(F)cc1)nn2-c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)indeno[2,1-d]pyrazol-4-one?
The InChIKey is QKAWUZWHRAMJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12FN3OS/c24-14-11-9-13(10-12-14)20-19-21(15-5-1-2-6-16(15)22(19)28)27(26-20)23-25-17-7-3-4-8-18(17)29-23/h1-12H.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)indeno[2,1-d]pyrazol-4-one?
1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)indeno[2,1-d]pyrazol-4-one has a molecular weight of 397.43 g/mol, XLogP of 5.50, 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-(4-fluorophenyl)indeno[2,1-d]pyrazol-4-one is sourced from PubChem (CID 139237479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).