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

C22H19Cl3N4OS — CID 66844283

IUPAC2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole
SMILESCOC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)s1
InChIInChI=1S/C22H19Cl3N4OS/c1-12-18(20-26-27-21(31-20)22(2,3)30-4)28-29(17-10-9-15(24)11-16(17)25)19(12)13-5-7-14(23)8-6-13/h5-11H,1-4H3
InChIKeyZQXKJAULWHBASL-UHFFFAOYSA-N
MW493.85 g/mol
LogP7.21
Rot. Bonds5

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

2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole (PubChem CID 66844283) has the molecular formula C22H19Cl3N4OS and a molecular weight of 493.85 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole
PubChem CID66844283
Molecular FormulaC22H19Cl3N4OS
Molecular Weight493.85 g/mol
Exact Mass492.03
IUPAC Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole
SMILESCOC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)s1
InChIInChI=1S/C22H19Cl3N4OS/c1-12-18(20-26-27-21(31-20)22(2,3)30-4)28-29(17-10-9-15(24)11-16(17)25)19(12)13-5-7-14(23)8-6-13/h5-11H,1-4H3
InChIKeyZQXKJAULWHBASL-UHFFFAOYSA-N
XLogP7.21
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.85
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-methoxypropan-2-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole (CID 66844283) is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-methoxypropan-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-methoxypropan-2-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole is COC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)s1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole?
The InChIKey is ZQXKJAULWHBASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3N4OS/c1-12-18(20-26-27-21(31-20)22(2,3)30-4)28-29(17-10-9-15(24)11-16(17)25)19(12)13-5-7-14(23)8-6-13/h5-11H,1-4H3.
What are the key properties of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole?
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole has a molecular weight of 493.85 g/mol, XLogP of 7.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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-methoxypropan-2-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 66844283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).