3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-ethyl-5-propan-2-yl-1,2,4-triazole

C23H22Cl3N5 — CID 66844825

IUPAC3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-ethyl-5-propan-2-yl-1,2,4-triazole
SMILESCCn1nc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nc1C(C)C
InChIInChI=1S/C23H22Cl3N5/c1-5-30-23(13(2)3)27-22(29-30)20-14(4)21(15-6-8-16(24)9-7-15)31(28-20)19-11-10-17(25)12-18(19)26/h6-13H,5H2,1-4H3
InChIKeyNKJFRTILHQRGQL-UHFFFAOYSA-N
MW474.82 g/mol
LogP7.21
Rot. Bonds5

About 3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-ethyl-5-propan-2-yl-1,2,4-triazole

3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-ethyl-5-propan-2-yl-1,2,4-triazole (PubChem CID 66844825) has the molecular formula C23H22Cl3N5 and a molecular weight of 474.82 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-ethyl-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-ethyl-5-propan-2-yl-1,2,4-triazole
PubChem CID66844825
Molecular FormulaC23H22Cl3N5
Molecular Weight474.82 g/mol
Exact Mass473.09
IUPAC Name3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-ethyl-5-propan-2-yl-1,2,4-triazole
SMILESCCn1nc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nc1C(C)C
InChIInChI=1S/C23H22Cl3N5/c1-5-30-23(13(2)3)27-22(29-30)20-14(4)21(15-6-8-16(24)9-7-15)31(28-20)19-11-10-17(25)12-18(19)26/h6-13H,5H2,1-4H3
InChIKeyNKJFRTILHQRGQL-UHFFFAOYSA-N
XLogP7.21
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.82
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1H-1,2,4-triazole
CID 24810590
5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,2,4-oxadiazole
CID 66844239
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-3-(1-propan-2-ylimidazol-4-yl)pyrazole
CID 45484808
1-(2,4-dichlorophenyl)-3,5-bis(3,4-dichlorophenyl)-4-methylpyrazole
CID 17025529
1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]ethanol
CID 123417609
3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1H-1,2,4-triazole
CID 24810481
2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-hexan-2-yl-1,3,4-oxadiazole
CID 66844198
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-phenylethyl)-1,3,4-thiadiazole
CID 24810537
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 66843959
2-(2-butoxypropan-2-yl)-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole
CID 66844508
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole
CID 66844283
[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-(octadecylamino)methanol
CID 155004417

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-ethyl-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-ethyl-5-propan-2-yl-1,2,4-triazole (CID 66844825) is 3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-ethyl-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-ethyl-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-ethyl-5-propan-2-yl-1,2,4-triazole is CCn1nc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nc1C(C)C.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-ethyl-5-propan-2-yl-1,2,4-triazole?
The InChIKey is NKJFRTILHQRGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3N5/c1-5-30-23(13(2)3)27-22(29-30)20-14(4)21(15-6-8-16(24)9-7-15)31(28-20)19-11-10-17(25)12-18(19)26/h6-13H,5H2,1-4H3.
What are the key properties of 3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-ethyl-5-propan-2-yl-1,2,4-triazole?
3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-ethyl-5-propan-2-yl-1,2,4-triazole has a molecular weight of 474.82 g/mol, XLogP of 7.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-ethyl-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 66844825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).