2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole

C22H14ClN3S — CID 46870732

IUPAC2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole
SMILESClc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H14ClN3S/c23-16-12-10-15(11-13-16)21-18(14-26(25-21)17-6-2-1-3-7-17)22-24-19-8-4-5-9-20(19)27-22/h1-14H
InChIKeyBUSJINNUHVFHNA-UHFFFAOYSA-N
MW387.90 g/mol
LogP6.47
Rot. Bonds3

About 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole

2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole (PubChem CID 46870732) has the molecular formula C22H14ClN3S and a molecular weight of 387.90 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole
PubChem CID46870732
Molecular FormulaC22H14ClN3S
Molecular Weight387.90 g/mol
Exact Mass387.06
IUPAC Name2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole
SMILESClc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H14ClN3S/c23-16-12-10-15(11-13-16)21-18(14-26(25-21)17-6-2-1-3-7-17)22-24-19-8-4-5-9-20(19)27-22/h1-14H
InChIKeyBUSJINNUHVFHNA-UHFFFAOYSA-N
XLogP6.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.90
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole (CID 46870732) is 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole is Clc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole?
The InChIKey is BUSJINNUHVFHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3S/c23-16-12-10-15(11-13-16)21-18(14-26(25-21)17-6-2-1-3-7-17)22-24-19-8-4-5-9-20(19)27-22/h1-14H.
What are the key properties of 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole?
2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole has a molecular weight of 387.90 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 46870732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).