4-[2-(1,3-benzothiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]-N,N-diphenylaniline

C34H26N4S — CID 102165844

IUPAC4-[2-(1,3-benzothiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]-N,N-diphenylaniline
SMILESc1ccc(C2=NN(c3nc4ccccc4s3)C(c3ccc(N(c4ccccc4)c4ccccc4)cc3)C2)cc1
InChIInChI=1S/C34H26N4S/c1-4-12-25(13-5-1)31-24-32(38(36-31)34-35-30-18-10-11-19-33(30)39-34)26-20-22-29(23-21-26)37(27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-23,32H,24H2
InChIKeyNOOLDIGFLZESMS-UHFFFAOYSA-N
MW522.68 g/mol
LogP9.12
Rot. Bonds6

About 4-[2-(1,3-benzothiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]-N,N-diphenylaniline

4-[2-(1,3-benzothiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]-N,N-diphenylaniline (PubChem CID 102165844) has the molecular formula C34H26N4S and a molecular weight of 522.68 g/mol. Its IUPAC name is 4-[2-(1,3-benzothiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[2-(1,3-benzothiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]-N,N-diphenylaniline
PubChem CID102165844
Molecular FormulaC34H26N4S
Molecular Weight522.68 g/mol
Exact Mass522.19
IUPAC Name4-[2-(1,3-benzothiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]-N,N-diphenylaniline
SMILESc1ccc(C2=NN(c3nc4ccccc4s3)C(c3ccc(N(c4ccccc4)c4ccccc4)cc3)C2)cc1
InChIInChI=1S/C34H26N4S/c1-4-12-25(13-5-1)31-24-32(38(36-31)34-35-30-18-10-11-19-33(30)39-34)26-20-22-29(23-21-26)37(27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-23,32H,24H2
InChIKeyNOOLDIGFLZESMS-UHFFFAOYSA-N
XLogP9.12
TPSA31.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-2-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-benzothiazole
CID 139217682
2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole
CID 101383994
4-[5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-N,N-diphenylaniline
CID 176837167
4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-N,N-dimethylaniline
CID 2729182
2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1H-benzimidazole
CID 23610018
4-[3-phenyl-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]phenol
CID 136961371
N,N-dimethyl-4-[2-(4-naphthalen-2-yl-5-phenyldiazenyl-1,3-thiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
CID 16736473
2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-4-(4-iodophenyl)-1,3-thiazole
CID 2840664
4-N-(1,3-benzothiazol-2-yl)-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 166918017
2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4,6-diphenylpyrimidine
CID 92844911
2-(5-phenyl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole
CID 14737702
N,N-diethyl-4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
CID 101244110

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzothiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[2-(1,3-benzothiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]-N,N-diphenylaniline (CID 102165844) is 4-[2-(1,3-benzothiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[2-(1,3-benzothiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[2-(1,3-benzothiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]-N,N-diphenylaniline is c1ccc(C2=NN(c3nc4ccccc4s3)C(c3ccc(N(c4ccccc4)c4ccccc4)cc3)C2)cc1.
What is the InChIKey of 4-[2-(1,3-benzothiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]-N,N-diphenylaniline?
The InChIKey is NOOLDIGFLZESMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N4S/c1-4-12-25(13-5-1)31-24-32(38(36-31)34-35-30-18-10-11-19-33(30)39-34)26-20-22-29(23-21-26)37(27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-23,32H,24H2.
What are the key properties of 4-[2-(1,3-benzothiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]-N,N-diphenylaniline?
4-[2-(1,3-benzothiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]-N,N-diphenylaniline has a molecular weight of 522.68 g/mol, XLogP of 9.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzothiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]-N,N-diphenylaniline is sourced from PubChem (CID 102165844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).