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

C36H27N5S — CID 138756652

IUPACN-[4-(4-methylphenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine
SMILESCc1ccc(-c2c(-c3ccccc3)nn(-c3ccccc3)c2N=c2sc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIInChI=1S/C36H27N5S/c1-26-22-24-27(25-23-26)32-33(28-14-6-2-7-15-28)38-40(30-18-10-4-11-19-30)34(32)37-36-41(31-20-12-5-13-21-31)39-35(42-36)29-16-8-3-9-17-29/h2-25H,1H3
InChIKeyCODGSCUHDNNVNM-UHFFFAOYSA-N
MW561.71 g/mol
LogP8.66
Rot. Bonds6

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

N-[4-(4-methylphenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine (PubChem CID 138756652) has the molecular formula C36H27N5S and a molecular weight of 561.71 g/mol. Its IUPAC name is N-[4-(4-methylphenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine.

Molecular Properties

Compound NameN-[4-(4-methylphenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine
PubChem CID138756652
Molecular FormulaC36H27N5S
Molecular Weight561.71 g/mol
Exact Mass561.20
IUPAC NameN-[4-(4-methylphenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine
SMILESCc1ccc(-c2c(-c3ccccc3)nn(-c3ccccc3)c2N=c2sc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIInChI=1S/C36H27N5S/c1-26-22-24-27(25-23-26)32-33(28-14-6-2-7-15-28)38-40(30-18-10-4-11-19-30)34(32)37-36-41(31-20-12-5-13-21-31)39-35(42-36)29-16-8-3-9-17-29/h2-25H,1H3
InChIKeyCODGSCUHDNNVNM-UHFFFAOYSA-N
XLogP8.66
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.71
LogP ≤ 58.66
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
1,4-diphenyl-N-(3-phenyl-5-(p-tolyl)-1,3,4-thiadiazol-2(3h)-ylidene)-3-(p-tolyl)-1h-pyrazol-5-amine
CID 138756653
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 N-[4-(4-methylphenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine?
The IUPAC name of N-[4-(4-methylphenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine (CID 138756652) is N-[4-(4-methylphenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine.
What is the SMILES notation for N-[4-(4-methylphenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine?
The canonical SMILES for N-[4-(4-methylphenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine is Cc1ccc(-c2c(-c3ccccc3)nn(-c3ccccc3)c2N=c2sc(-c3ccccc3)nn2-c2ccccc2)cc1.
What is the InChIKey of N-[4-(4-methylphenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine?
The InChIKey is CODGSCUHDNNVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N5S/c1-26-22-24-27(25-23-26)32-33(28-14-6-2-7-15-28)38-40(30-18-10-4-11-19-30)34(32)37-36-41(31-20-12-5-13-21-31)39-35(42-36)29-16-8-3-9-17-29/h2-25H,1H3.
What are the key properties of N-[4-(4-methylphenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine?
N-[4-(4-methylphenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine has a molecular weight of 561.71 g/mol, XLogP of 8.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylphenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine is sourced from PubChem (CID 138756652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).