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

C35H22Cl3N5S — CID 138756656

IUPACN-[3,4-bis(4-chlorophenyl)-1-phenylpyrazol-5-yl]-5-(4-chlorophenyl)-3-phenyl-1,3,4-thiadiazol-2-imine
SMILESClc1ccc(-c2nn(-c3ccccc3)c(=Nc3c(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)nn3-c3ccccc3)s2)cc1
InChIInChI=1S/C35H22Cl3N5S/c36-26-17-11-23(12-18-26)31-32(24-13-19-27(37)20-14-24)40-42(29-7-3-1-4-8-29)33(31)39-35-43(30-9-5-2-6-10-30)41-34(44-35)25-15-21-28(38)22-16-25/h1-22H
InChIKeyJNDCJKXRPPBLSU-UHFFFAOYSA-N
MW651.02 g/mol
LogP10.31
Rot. Bonds6

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

N-[3,4-bis(4-chlorophenyl)-1-phenylpyrazol-5-yl]-5-(4-chlorophenyl)-3-phenyl-1,3,4-thiadiazol-2-imine (PubChem CID 138756656) has the molecular formula C35H22Cl3N5S and a molecular weight of 651.02 g/mol. Its IUPAC name is N-[3,4-bis(4-chlorophenyl)-1-phenylpyrazol-5-yl]-5-(4-chlorophenyl)-3-phenyl-1,3,4-thiadiazol-2-imine.

Molecular Properties

Compound NameN-[3,4-bis(4-chlorophenyl)-1-phenylpyrazol-5-yl]-5-(4-chlorophenyl)-3-phenyl-1,3,4-thiadiazol-2-imine
PubChem CID138756656
Molecular FormulaC35H22Cl3N5S
Molecular Weight651.02 g/mol
Exact Mass649.07
IUPAC NameN-[3,4-bis(4-chlorophenyl)-1-phenylpyrazol-5-yl]-5-(4-chlorophenyl)-3-phenyl-1,3,4-thiadiazol-2-imine
SMILESClc1ccc(-c2nn(-c3ccccc3)c(=Nc3c(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)nn3-c3ccccc3)s2)cc1
InChIInChI=1S/C35H22Cl3N5S/c36-26-17-11-23(12-18-26)31-32(24-13-19-27(37)20-14-24)40-42(29-7-3-1-4-8-29)33(31)39-35-43(30-9-5-2-6-10-30)41-34(44-35)25-15-21-28(38)22-16-25/h1-22H
InChIKeyJNDCJKXRPPBLSU-UHFFFAOYSA-N
XLogP10.31
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.02
LogP ≤ 510.31
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
(E)-3-tert-Butyl-4-(4-chlorobenzyl)-N-(4-chlorobenzylidene)-1-phenyl-1H-pyrazol-5-amine
CID 139061636
5-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 76330374
4-(4-Chlorophenyl)-1,3-diphenyl-4,7-dihydropyrazolo[3,4-d]thiazolo[3,2-a]pyrimidin-6(1h)-one
CID 132279091
4-(4-Chlorophenyl)-1-(4-methylphenyl)-3-phenylpyrazol-5-amine
CID 134910080
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
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
N-(3,5-diphenyl-1,3,4-thiadiazol-2(3h)-ylidene)-4-(4-nitrophenyl)-1,3-diphenyl-1h-pyrazol-5-amine
CID 138756659

Frequently Asked Questions

What is the IUPAC name of N-[3,4-bis(4-chlorophenyl)-1-phenylpyrazol-5-yl]-5-(4-chlorophenyl)-3-phenyl-1,3,4-thiadiazol-2-imine?
The IUPAC name of N-[3,4-bis(4-chlorophenyl)-1-phenylpyrazol-5-yl]-5-(4-chlorophenyl)-3-phenyl-1,3,4-thiadiazol-2-imine (CID 138756656) is N-[3,4-bis(4-chlorophenyl)-1-phenylpyrazol-5-yl]-5-(4-chlorophenyl)-3-phenyl-1,3,4-thiadiazol-2-imine.
What is the SMILES notation for N-[3,4-bis(4-chlorophenyl)-1-phenylpyrazol-5-yl]-5-(4-chlorophenyl)-3-phenyl-1,3,4-thiadiazol-2-imine?
The canonical SMILES for N-[3,4-bis(4-chlorophenyl)-1-phenylpyrazol-5-yl]-5-(4-chlorophenyl)-3-phenyl-1,3,4-thiadiazol-2-imine is Clc1ccc(-c2nn(-c3ccccc3)c(=Nc3c(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)nn3-c3ccccc3)s2)cc1.
What is the InChIKey of N-[3,4-bis(4-chlorophenyl)-1-phenylpyrazol-5-yl]-5-(4-chlorophenyl)-3-phenyl-1,3,4-thiadiazol-2-imine?
The InChIKey is JNDCJKXRPPBLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22Cl3N5S/c36-26-17-11-23(12-18-26)31-32(24-13-19-27(37)20-14-24)40-42(29-7-3-1-4-8-29)33(31)39-35-43(30-9-5-2-6-10-30)41-34(44-35)25-15-21-28(38)22-16-25/h1-22H.
What are the key properties of N-[3,4-bis(4-chlorophenyl)-1-phenylpyrazol-5-yl]-5-(4-chlorophenyl)-3-phenyl-1,3,4-thiadiazol-2-imine?
N-[3,4-bis(4-chlorophenyl)-1-phenylpyrazol-5-yl]-5-(4-chlorophenyl)-3-phenyl-1,3,4-thiadiazol-2-imine has a molecular weight of 651.02 g/mol, XLogP of 10.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-bis(4-chlorophenyl)-1-phenylpyrazol-5-yl]-5-(4-chlorophenyl)-3-phenyl-1,3,4-thiadiazol-2-imine is sourced from PubChem (CID 138756656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).