2-[5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole

C32H23N5S — CID 139228322

IUPAC2-[5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2-c2cc(-c3ccccc3)nn2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C32H23N5S/c1-22-16-18-24(19-17-22)31-26(21-36(35-31)25-12-6-3-7-13-25)29-20-28(23-10-4-2-5-11-23)34-37(29)32-33-27-14-8-9-15-30(27)38-32/h2-21H,1H3
InChIKeyVWIVTISYHHKQMH-UHFFFAOYSA-N
MW509.64 g/mol
LogP7.98
Rot. Bonds5

About 2-[5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole

2-[5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole (PubChem CID 139228322) has the molecular formula C32H23N5S and a molecular weight of 509.64 g/mol. Its IUPAC name is 2-[5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole
PubChem CID139228322
Molecular FormulaC32H23N5S
Molecular Weight509.64 g/mol
Exact Mass509.17
IUPAC Name2-[5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2-c2cc(-c3ccccc3)nn2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C32H23N5S/c1-22-16-18-24(19-17-22)31-26(21-36(35-31)25-12-6-3-7-13-25)29-20-28(23-10-4-2-5-11-23)34-37(29)32-33-27-14-8-9-15-30(27)38-32/h2-21H,1H3
InChIKeyVWIVTISYHHKQMH-UHFFFAOYSA-N
XLogP7.98
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-isopropyl-6-(1-phenyl-1H-pyrazol-5-yl)benzo[d]thiazol-2-amine
CID 44448073
N-isopropyl-6-(1-m-tolyl-1H-pyrazol-5-yl)benzo[d]thiazol-2-amine
CID 44448077
N-isopropyl-6-(1-o-tolyl-1H-pyrazol-5-yl)benzo[d]thiazol-2-amine
CID 44448078
6-(1-(4-fluorophenyl)-1H-pyrazol-5-yl)-N-isopropylbenzo[d]thiazol-2-amine
CID 44448082
6-(1-(3-fluorophenyl)-1H-pyrazol-5-yl)-N-isopropylbenzo[d]thiazol-2-amine
CID 44448083
6-(1-(2-fluorophenyl)-1H-pyrazol-5-yl)-N-isopropylbenzo[d]thiazol-2-amine
CID 44448084
2-[4-[(E)-hydroxyiminomethyl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide
CID 118721404
6-(1-Benzylpyrazol-4-yl)-1,3-benzothiazol-2-amine
CID 122184536
2-[4-(4-Methyl-3-pyridinyl)indazol-1-yl]-1,3-thiazole
CID 127031981
Benzothiazole, 2-(4-butyl-3,5-dimethyl-1H-pyrazol-1-yl)-
CID 59864
N-isopropyl-6-(1-p-tolyl-1H-pyrazol-5-yl)benzo[d]thiazol-2-amine
CID 44448076
2-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-7-phenyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 660426

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole (CID 139228322) is 2-[5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole is Cc1ccc(-c2nn(-c3ccccc3)cc2-c2cc(-c3ccccc3)nn2-c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole?
The InChIKey is VWIVTISYHHKQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N5S/c1-22-16-18-24(19-17-22)31-26(21-36(35-31)25-12-6-3-7-13-25)29-20-28(23-10-4-2-5-11-23)34-37(29)32-33-27-14-8-9-15-30(27)38-32/h2-21H,1H3.
What are the key properties of 2-[5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole?
2-[5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole has a molecular weight of 509.64 g/mol, XLogP of 7.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 139228322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).