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

C31H20N6O2S — CID 139228324

IUPAC2-[5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2-c2cc(-c3ccccc3)nn2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C31H20N6O2S/c38-37(39)24-17-15-22(16-18-24)30-25(20-35(34-30)23-11-5-2-6-12-23)28-19-27(21-9-3-1-4-10-21)33-36(28)31-32-26-13-7-8-14-29(26)40-31/h1-20H
InChIKeyNXMQKIXVTDOGKG-UHFFFAOYSA-N
MW540.61 g/mol
LogP7.58
Rot. Bonds6

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

2-[5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole (PubChem CID 139228324) has the molecular formula C31H20N6O2S and a molecular weight of 540.61 g/mol. Its IUPAC name is 2-[5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole
PubChem CID139228324
Molecular FormulaC31H20N6O2S
Molecular Weight540.61 g/mol
Exact Mass540.14
IUPAC Name2-[5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2-c2cc(-c3ccccc3)nn2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C31H20N6O2S/c38-37(39)24-17-15-22(16-18-24)30-25(20-35(34-30)23-11-5-2-6-12-23)28-19-27(21-9-3-1-4-10-21)33-36(28)31-32-26-13-7-8-14-29(26)40-31/h1-20H
InChIKeyNXMQKIXVTDOGKG-UHFFFAOYSA-N
XLogP7.58
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-Cyano-3-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide
CID 118721402
2-[4-[(E)-hydroxyiminomethyl]-3-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide
CID 118721408
6-(1-(6-methylpyridin-2-yl)-1H-pyrazol-5-yl)benzo[d]thiazole
CID 169074371
4-(4-Nitrophenyl)-2-[3-(3-pyridyl)-5-(2-thienyl)-3,4-dihydropyrazol-2-yl]thiazole
CID 16124741
2-[1-[(1-Methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole
CID 70764172
N,N-bis[[1-(4-ethylphenyl)triazol-4-yl]methyl]-1,3-benzothiazol-2-amine
CID 72197491
N,N-bis[[1-(4-nitrophenyl)triazol-4-yl]methyl]-1,3-benzothiazol-2-amine
CID 72197679
N,N-bis[[1-(4-pentylphenyl)triazol-4-yl]methyl]-1,3-benzothiazol-2-amine
CID 72197857
N-(1-benzylindazol-5-yl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 145978889
6-Methyl-2-[3-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-benzothiazole
CID 16080787
6-Methyl-2-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-benzothiazole
CID 16080793
2-[3-(4-Fluoropiperidin-1-yl)pyrrolidin-1-yl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole
CID 74927407

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole (CID 139228324) is 2-[5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole is O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2-c2cc(-c3ccccc3)nn2-c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole?
The InChIKey is NXMQKIXVTDOGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N6O2S/c38-37(39)24-17-15-22(16-18-24)30-25(20-35(34-30)23-11-5-2-6-12-23)28-19-27(21-9-3-1-4-10-21)33-36(28)31-32-26-13-7-8-14-29(26)40-31/h1-20H.
What are the key properties of 2-[5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole?
2-[5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole has a molecular weight of 540.61 g/mol, XLogP of 7.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 139228324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).