2-(1,3-diphenylpyrazol-4-yl)-1,3-benzothiazole

C22H15N3S — CID 46870644

IUPAC2-(1,3-diphenylpyrazol-4-yl)-1,3-benzothiazole
SMILESc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H15N3S/c1-3-9-16(10-4-1)21-18(15-25(24-21)17-11-5-2-6-12-17)22-23-19-13-7-8-14-20(19)26-22/h1-15H
InChIKeyAQRWYXQFQUMUIA-UHFFFAOYSA-N
MW353.45 g/mol
LogP5.82
Rot. Bonds3

About 2-(1,3-diphenylpyrazol-4-yl)-1,3-benzothiazole

2-(1,3-diphenylpyrazol-4-yl)-1,3-benzothiazole (PubChem CID 46870644) has the molecular formula C22H15N3S and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-(1,3-diphenylpyrazol-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(1,3-diphenylpyrazol-4-yl)-1,3-benzothiazole
PubChem CID46870644
Molecular FormulaC22H15N3S
Molecular Weight353.45 g/mol
Exact Mass353.10
IUPAC Name2-(1,3-diphenylpyrazol-4-yl)-1,3-benzothiazole
SMILESc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H15N3S/c1-3-9-16(10-4-1)21-18(15-25(24-21)17-11-5-2-6-12-17)22-23-19-13-7-8-14-20(19)26-22/h1-15H
InChIKeyAQRWYXQFQUMUIA-UHFFFAOYSA-N
XLogP5.82
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.45
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-diphenylpyrazol-4-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 118727567
1,3,4-triphenylpyrazole
CID 555882
1-amino-2-(1,3-benzothiazol-2-yl)-3-(1,4-diphenylpyrazol-3-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3929429
(Z)-2-(1,3-benzothiazol-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile
CID 40630796
2-[4-(3-phenylphenyl)naphthalen-1-yl]-1,3-benzothiazole
CID 171056561
3-(benzotriazol-1-ylmethyl)-6-(1,3-diphenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 52937101
2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-4-(4-methylphenyl)-1,3-thiazole
CID 71732963
2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-diphenylquinoxalin-5-yl]phenyl]-1,3-benzothiazole
CID 58161743
4-(4-bromophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole
CID 71732867
3-(1,3-diphenylpyrazol-4-yl)pyridine
CID 166447662
2-[4-(10-phenylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 118335132
2-[3-(10-phenylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 140607089

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-diphenylpyrazol-4-yl)-1,3-benzothiazole?
The IUPAC name of 2-(1,3-diphenylpyrazol-4-yl)-1,3-benzothiazole (CID 46870644) is 2-(1,3-diphenylpyrazol-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(1,3-diphenylpyrazol-4-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(1,3-diphenylpyrazol-4-yl)-1,3-benzothiazole is c1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-(1,3-diphenylpyrazol-4-yl)-1,3-benzothiazole?
The InChIKey is AQRWYXQFQUMUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3S/c1-3-9-16(10-4-1)21-18(15-25(24-21)17-11-5-2-6-12-17)22-23-19-13-7-8-14-20(19)26-22/h1-15H.
What are the key properties of 2-(1,3-diphenylpyrazol-4-yl)-1,3-benzothiazole?
2-(1,3-diphenylpyrazol-4-yl)-1,3-benzothiazole has a molecular weight of 353.45 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-diphenylpyrazol-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 46870644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).