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

C37H28ClN5S — CID 138756657

IUPACN-[4-(4-chlorophenyl)-3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5-(4-methylphenyl)-3-phenyl-1,3,4-thiadiazol-2-imine
SMILESCc1ccc(-c2nn(-c3ccccc3)c(=Nc3c(-c4ccc(Cl)cc4)c(-c4ccc(C)cc4)nn3-c3ccccc3)s2)cc1
InChIInChI=1S/C37H28ClN5S/c1-25-13-17-28(18-14-25)34-33(27-21-23-30(38)24-22-27)35(42(40-34)31-9-5-3-6-10-31)39-37-43(32-11-7-4-8-12-32)41-36(44-37)29-19-15-26(2)16-20-29/h3-24H,1-2H3
InChIKeyVVQRIMWEAFZDQQ-UHFFFAOYSA-N
MW610.19 g/mol
LogP9.62
Rot. Bonds6

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

N-[4-(4-chlorophenyl)-3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5-(4-methylphenyl)-3-phenyl-1,3,4-thiadiazol-2-imine (PubChem CID 138756657) has the molecular formula C37H28ClN5S and a molecular weight of 610.19 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5-(4-methylphenyl)-3-phenyl-1,3,4-thiadiazol-2-imine.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5-(4-methylphenyl)-3-phenyl-1,3,4-thiadiazol-2-imine
PubChem CID138756657
Molecular FormulaC37H28ClN5S
Molecular Weight610.19 g/mol
Exact Mass609.18
IUPAC NameN-[4-(4-chlorophenyl)-3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5-(4-methylphenyl)-3-phenyl-1,3,4-thiadiazol-2-imine
SMILESCc1ccc(-c2nn(-c3ccccc3)c(=Nc3c(-c4ccc(Cl)cc4)c(-c4ccc(C)cc4)nn3-c3ccccc3)s2)cc1
InChIInChI=1S/C37H28ClN5S/c1-25-13-17-28(18-14-25)34-33(27-21-23-30(38)24-22-27)35(42(40-34)31-9-5-3-6-10-31)39-37-43(32-11-7-4-8-12-32)41-36(44-37)29-19-15-26(2)16-20-29/h3-24H,1-2H3
InChIKeyVVQRIMWEAFZDQQ-UHFFFAOYSA-N
XLogP9.62
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.19
LogP ≤ 59.62
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
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
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
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
3-(3-chlorophenyl)-N-(5-(3-chlorophenyl)-3-phenyl-1,3,4-thiadiazol-2(3h)-ylidene)-1-phenyl-4-(p-tolyl)-1h-pyrazol-5-amine
CID 138756661
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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5-(4-methylphenyl)-3-phenyl-1,3,4-thiadiazol-2-imine?
The IUPAC name of N-[4-(4-chlorophenyl)-3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5-(4-methylphenyl)-3-phenyl-1,3,4-thiadiazol-2-imine (CID 138756657) is N-[4-(4-chlorophenyl)-3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5-(4-methylphenyl)-3-phenyl-1,3,4-thiadiazol-2-imine.
What is the SMILES notation for N-[4-(4-chlorophenyl)-3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5-(4-methylphenyl)-3-phenyl-1,3,4-thiadiazol-2-imine?
The canonical SMILES for N-[4-(4-chlorophenyl)-3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5-(4-methylphenyl)-3-phenyl-1,3,4-thiadiazol-2-imine is Cc1ccc(-c2nn(-c3ccccc3)c(=Nc3c(-c4ccc(Cl)cc4)c(-c4ccc(C)cc4)nn3-c3ccccc3)s2)cc1.
What is the InChIKey of N-[4-(4-chlorophenyl)-3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5-(4-methylphenyl)-3-phenyl-1,3,4-thiadiazol-2-imine?
The InChIKey is VVQRIMWEAFZDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28ClN5S/c1-25-13-17-28(18-14-25)34-33(27-21-23-30(38)24-22-27)35(42(40-34)31-9-5-3-6-10-31)39-37-43(32-11-7-4-8-12-32)41-36(44-37)29-19-15-26(2)16-20-29/h3-24H,1-2H3.
What are the key properties of N-[4-(4-chlorophenyl)-3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5-(4-methylphenyl)-3-phenyl-1,3,4-thiadiazol-2-imine?
N-[4-(4-chlorophenyl)-3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5-(4-methylphenyl)-3-phenyl-1,3,4-thiadiazol-2-imine has a molecular weight of 610.19 g/mol, XLogP of 9.62, 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)-3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-5-(4-methylphenyl)-3-phenyl-1,3,4-thiadiazol-2-imine is sourced from PubChem (CID 138756657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).