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

C36H25Cl2N5S — CID 138756661

IUPAC5-(3-chlorophenyl)-N-[3-(3-chlorophenyl)-4-(4-methylphenyl)-1-phenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine
SMILESCc1ccc(-c2c(-c3cccc(Cl)c3)nn(-c3ccccc3)c2N=c2sc(-c3cccc(Cl)c3)nn2-c2ccccc2)cc1
InChIInChI=1S/C36H25Cl2N5S/c1-24-18-20-25(21-19-24)32-33(26-10-8-12-28(37)22-26)40-42(30-14-4-2-5-15-30)34(32)39-36-43(31-16-6-3-7-17-31)41-35(44-36)27-11-9-13-29(38)23-27/h2-23H,1H3
InChIKeyITGMRDSOCVZZAF-UHFFFAOYSA-N
MW630.60 g/mol
LogP9.97
Rot. Bonds6

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

5-(3-chlorophenyl)-N-[3-(3-chlorophenyl)-4-(4-methylphenyl)-1-phenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine (PubChem CID 138756661) has the molecular formula C36H25Cl2N5S and a molecular weight of 630.60 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-[3-(3-chlorophenyl)-4-(4-methylphenyl)-1-phenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine.

Molecular Properties

Compound Name5-(3-chlorophenyl)-N-[3-(3-chlorophenyl)-4-(4-methylphenyl)-1-phenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine
PubChem CID138756661
Molecular FormulaC36H25Cl2N5S
Molecular Weight630.60 g/mol
Exact Mass629.12
IUPAC Name5-(3-chlorophenyl)-N-[3-(3-chlorophenyl)-4-(4-methylphenyl)-1-phenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine
SMILESCc1ccc(-c2c(-c3cccc(Cl)c3)nn(-c3ccccc3)c2N=c2sc(-c3cccc(Cl)c3)nn2-c2ccccc2)cc1
InChIInChI=1S/C36H25Cl2N5S/c1-24-18-20-25(21-19-24)32-33(26-10-8-12-28(37)22-26)40-42(30-14-4-2-5-15-30)34(32)39-36-43(31-16-6-3-7-17-31)41-35(44-36)27-11-9-13-29(38)23-27/h2-23H,1H3
InChIKeyITGMRDSOCVZZAF-UHFFFAOYSA-N
XLogP9.97
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.60
LogP ≤ 59.97
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-(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
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
3-(4-chlorophenyl)-N-(5-(4-chlorophenyl)-3-phenyl-1,3,4-thiadiazol-2(3h)-ylidene)-1-phenyl-4-(p-tolyl)-1h-pyrazol-5-amine
CID 138756660
3-(4-chlorophenyl)-N-(5-(4-chlorophenyl)-3-phenyl-1,3,4-thiadiazol-2(3h)-ylidene)-4-(4-nitrophenyl)-1-phenyl-1h-pyrazol-5-amine
CID 138756663
(2S)-10,12-dichloro-2-(4-chlorophenyl)-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
CID 2425393
(2R)-10,12-dichloro-2-(4-chlorophenyl)-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
CID 2425394

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-N-[3-(3-chlorophenyl)-4-(4-methylphenyl)-1-phenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine?
The IUPAC name of 5-(3-chlorophenyl)-N-[3-(3-chlorophenyl)-4-(4-methylphenyl)-1-phenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine (CID 138756661) is 5-(3-chlorophenyl)-N-[3-(3-chlorophenyl)-4-(4-methylphenyl)-1-phenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine.
What is the SMILES notation for 5-(3-chlorophenyl)-N-[3-(3-chlorophenyl)-4-(4-methylphenyl)-1-phenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine?
The canonical SMILES for 5-(3-chlorophenyl)-N-[3-(3-chlorophenyl)-4-(4-methylphenyl)-1-phenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine is Cc1ccc(-c2c(-c3cccc(Cl)c3)nn(-c3ccccc3)c2N=c2sc(-c3cccc(Cl)c3)nn2-c2ccccc2)cc1.
What is the InChIKey of 5-(3-chlorophenyl)-N-[3-(3-chlorophenyl)-4-(4-methylphenyl)-1-phenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine?
The InChIKey is ITGMRDSOCVZZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25Cl2N5S/c1-24-18-20-25(21-19-24)32-33(26-10-8-12-28(37)22-26)40-42(30-14-4-2-5-15-30)34(32)39-36-43(31-16-6-3-7-17-31)41-35(44-36)27-11-9-13-29(38)23-27/h2-23H,1H3.
What are the key properties of 5-(3-chlorophenyl)-N-[3-(3-chlorophenyl)-4-(4-methylphenyl)-1-phenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine?
5-(3-chlorophenyl)-N-[3-(3-chlorophenyl)-4-(4-methylphenyl)-1-phenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine has a molecular weight of 630.60 g/mol, XLogP of 9.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-N-[3-(3-chlorophenyl)-4-(4-methylphenyl)-1-phenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine is sourced from PubChem (CID 138756661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).