5-(4-methylphenyl)-N-[3-(4-methylphenyl)-1,4-diphenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine

C37H29N5S — CID 138756653

IUPAC5-(4-methylphenyl)-N-[3-(4-methylphenyl)-1,4-diphenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine
SMILESCc1ccc(-c2nn(-c3ccccc3)c(=Nc3c(-c4ccccc4)c(-c4ccc(C)cc4)nn3-c3ccccc3)s2)cc1
InChIInChI=1S/C37H29N5S/c1-26-18-22-29(23-19-26)34-33(28-12-6-3-7-13-28)35(41(39-34)31-14-8-4-9-15-31)38-37-42(32-16-10-5-11-17-32)40-36(43-37)30-24-20-27(2)21-25-30/h3-25H,1-2H3
InChIKeyKGCGVTRALHZYRN-UHFFFAOYSA-N
MW575.74 g/mol
LogP8.97
Rot. Bonds6

About 5-(4-methylphenyl)-N-[3-(4-methylphenyl)-1,4-diphenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine

5-(4-methylphenyl)-N-[3-(4-methylphenyl)-1,4-diphenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine (PubChem CID 138756653) has the molecular formula C37H29N5S and a molecular weight of 575.74 g/mol. Its IUPAC name is 5-(4-methylphenyl)-N-[3-(4-methylphenyl)-1,4-diphenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine.

Molecular Properties

Compound Name5-(4-methylphenyl)-N-[3-(4-methylphenyl)-1,4-diphenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine
PubChem CID138756653
Molecular FormulaC37H29N5S
Molecular Weight575.74 g/mol
Exact Mass575.21
IUPAC Name5-(4-methylphenyl)-N-[3-(4-methylphenyl)-1,4-diphenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine
SMILESCc1ccc(-c2nn(-c3ccccc3)c(=Nc3c(-c4ccccc4)c(-c4ccc(C)cc4)nn3-c3ccccc3)s2)cc1
InChIInChI=1S/C37H29N5S/c1-26-18-22-29(23-19-26)34-33(28-12-6-3-7-13-28)35(41(39-34)31-14-8-4-9-15-31)38-37-42(32-16-10-5-11-17-32)40-36(43-37)30-24-20-27(2)21-25-30/h3-25H,1-2H3
InChIKeyKGCGVTRALHZYRN-UHFFFAOYSA-N
XLogP8.97
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.74
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-chlorophenyl)-3-(4-fluorophenyl)-N-(5-(4-fluorophenyl)-3-phenyl-1,3,4-thiadiazol-2(3h)-ylidene)-1-phenyl-1h-pyrazol-5-amine
CID 138756658
N'-(1,3-diphenylpyrazol-5-yl)-N,N-dimethylbenzenecarboximidamide
CID 52942147
2,4,5-Triphenylpyrazol-3-amine
CID 872600
2,8-Bis(4-methylphenyl)-4,6,10,12-tetraphenyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene
CID 11136016
6,10-Dimethyl-2,8-bis(4-methylphenyl)-4,12-diphenyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene
CID 101943494
2-(4-Methylphenyl)-4,6,8,10,12-pentakis-phenyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene
CID 101943497
N-(3,5-diphenyl-1,3,4-thiadiazol-2(3h)-ylidene)-1,3,4-triphenyl-1h-pyrazol-5-amine
CID 138756650
4-(4-chlorophenyl)-N-(3,5-diphenyl-1,3,4-thiadiazol-2(3h)-ylidene)-1,3-diphenyl-1h-pyrazol-5-amine
CID 138756651
N-(3,5-diphenyl-1,3,4-thiadiazol-2(3h)-ylidene)-1,3-diphenyl-4-(p-tolyl)-1h-pyrazol-5-amine
CID 138756652
3-(4-chlorophenyl)-N-(5-(4-chlorophenyl)-3-phenyl-1,3,4-thiadiazol-2(3h)-ylidene)-1,4-diphenyl-1h-pyrazol-5-amine
CID 138756654
3,4-bis(4-chlorophenyl)-N-(5-(4-chlorophenyl)-3-phenyl-1,3,4-thiadiazol-2(3h)-ylidene)-1-phenyl-1h-pyrazol-5-amine
CID 138756656
4-(4-chlorophenyl)-1-phenyl-N-(3-phenyl-5-(p-tolyl)-1,3,4-thiadiazol-2(3h)-ylidene)-3-(p-tolyl)-1h-pyrazol-5-amine
CID 138756657

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-N-[3-(4-methylphenyl)-1,4-diphenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine?
The IUPAC name of 5-(4-methylphenyl)-N-[3-(4-methylphenyl)-1,4-diphenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine (CID 138756653) is 5-(4-methylphenyl)-N-[3-(4-methylphenyl)-1,4-diphenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine.
What is the SMILES notation for 5-(4-methylphenyl)-N-[3-(4-methylphenyl)-1,4-diphenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine?
The canonical SMILES for 5-(4-methylphenyl)-N-[3-(4-methylphenyl)-1,4-diphenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine is Cc1ccc(-c2nn(-c3ccccc3)c(=Nc3c(-c4ccccc4)c(-c4ccc(C)cc4)nn3-c3ccccc3)s2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-N-[3-(4-methylphenyl)-1,4-diphenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine?
The InChIKey is KGCGVTRALHZYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N5S/c1-26-18-22-29(23-19-26)34-33(28-12-6-3-7-13-28)35(41(39-34)31-14-8-4-9-15-31)38-37-42(32-16-10-5-11-17-32)40-36(43-37)30-24-20-27(2)21-25-30/h3-25H,1-2H3.
What are the key properties of 5-(4-methylphenyl)-N-[3-(4-methylphenyl)-1,4-diphenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine?
5-(4-methylphenyl)-N-[3-(4-methylphenyl)-1,4-diphenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine has a molecular weight of 575.74 g/mol, XLogP of 8.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-N-[3-(4-methylphenyl)-1,4-diphenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine is sourced from PubChem (CID 138756653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).