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

C35H24ClN5S — CID 138756651

IUPACN-[4-(4-chlorophenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine
SMILESClc1ccc(-c2c(-c3ccccc3)nn(-c3ccccc3)c2N=c2sc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIInChI=1S/C35H24ClN5S/c36-28-23-21-25(22-24-28)31-32(26-13-5-1-6-14-26)38-40(29-17-9-3-10-18-29)33(31)37-35-41(30-19-11-4-12-20-30)39-34(42-35)27-15-7-2-8-16-27/h1-24H
InChIKeyVXFNMZOTFMGBLD-UHFFFAOYSA-N
MW582.13 g/mol
LogP9.01
Rot. Bonds6

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

N-[4-(4-chlorophenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine (PubChem CID 138756651) has the molecular formula C35H24ClN5S and a molecular weight of 582.13 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine
PubChem CID138756651
Molecular FormulaC35H24ClN5S
Molecular Weight582.13 g/mol
Exact Mass581.14
IUPAC NameN-[4-(4-chlorophenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine
SMILESClc1ccc(-c2c(-c3ccccc3)nn(-c3ccccc3)c2N=c2sc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIInChI=1S/C35H24ClN5S/c36-28-23-21-25(22-24-28)31-32(26-13-5-1-6-14-26)38-40(29-17-9-3-10-18-29)33(31)37-35-41(30-19-11-4-12-20-30)39-34(42-35)27-15-7-2-8-16-27/h1-24H
InChIKeyVXFNMZOTFMGBLD-UHFFFAOYSA-N
XLogP9.01
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.13
LogP ≤ 59.01
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
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
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
N-(3,5-diphenyl-1,3,4-thiadiazol-2(3h)-ylidene)-4-(4-nitrophenyl)-1,3-diphenyl-1h-pyrazol-5-amine
CID 138756659
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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine?
The IUPAC name of N-[4-(4-chlorophenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine (CID 138756651) is N-[4-(4-chlorophenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine.
What is the SMILES notation for N-[4-(4-chlorophenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine?
The canonical SMILES for N-[4-(4-chlorophenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine is Clc1ccc(-c2c(-c3ccccc3)nn(-c3ccccc3)c2N=c2sc(-c3ccccc3)nn2-c2ccccc2)cc1.
What is the InChIKey of N-[4-(4-chlorophenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine?
The InChIKey is VXFNMZOTFMGBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24ClN5S/c36-28-23-21-25(22-24-28)31-32(26-13-5-1-6-14-26)38-40(29-17-9-3-10-18-29)33(31)37-35-41(30-19-11-4-12-20-30)39-34(42-35)27-15-7-2-8-16-27/h1-24H.
What are the key properties of N-[4-(4-chlorophenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine?
N-[4-(4-chlorophenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine has a molecular weight of 582.13 g/mol, XLogP of 9.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine is sourced from PubChem (CID 138756651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).