2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-phenylpropan-2-yl)-1,3,4-thiadiazole

C27H21Cl3N4S — CID 66844617

IUPAC2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-phenylpropan-2-yl)-1,3,4-thiadiazole
SMILESCc1c(-c2nnc(C(C)(C)c3ccccc3)s2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H21Cl3N4S/c1-16-23(25-31-32-26(35-25)27(2,3)18-7-5-4-6-8-18)33-34(22-14-13-20(29)15-21(22)30)24(16)17-9-11-19(28)12-10-17/h4-15H,1-3H3
InChIKeyCWVPVUYZEYGTKK-UHFFFAOYSA-N
MW539.92 g/mol
LogP8.65
Rot. Bonds5

About 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-phenylpropan-2-yl)-1,3,4-thiadiazole

2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-phenylpropan-2-yl)-1,3,4-thiadiazole (PubChem CID 66844617) has the molecular formula C27H21Cl3N4S and a molecular weight of 539.92 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-phenylpropan-2-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-phenylpropan-2-yl)-1,3,4-thiadiazole
PubChem CID66844617
Molecular FormulaC27H21Cl3N4S
Molecular Weight539.92 g/mol
Exact Mass538.06
IUPAC Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-phenylpropan-2-yl)-1,3,4-thiadiazole
SMILESCc1c(-c2nnc(C(C)(C)c3ccccc3)s2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H21Cl3N4S/c1-16-23(25-31-32-26(35-25)27(2,3)18-7-5-4-6-8-18)33-34(22-14-13-20(29)15-21(22)30)24(16)17-9-11-19(28)12-10-17/h4-15H,1-3H3
InChIKeyCWVPVUYZEYGTKK-UHFFFAOYSA-N
XLogP8.65
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.92
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-phenylpropan-2-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-phenylpropan-2-yl)-1,3,4-thiadiazole (CID 66844617) is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-phenylpropan-2-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-phenylpropan-2-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-phenylpropan-2-yl)-1,3,4-thiadiazole is Cc1c(-c2nnc(C(C)(C)c3ccccc3)s2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-phenylpropan-2-yl)-1,3,4-thiadiazole?
The InChIKey is CWVPVUYZEYGTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl3N4S/c1-16-23(25-31-32-26(35-25)27(2,3)18-7-5-4-6-8-18)33-34(22-14-13-20(29)15-21(22)30)24(16)17-9-11-19(28)12-10-17/h4-15H,1-3H3.
What are the key properties of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-phenylpropan-2-yl)-1,3,4-thiadiazole?
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-phenylpropan-2-yl)-1,3,4-thiadiazole has a molecular weight of 539.92 g/mol, XLogP of 8.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-phenylpropan-2-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 66844617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).