5-chloro-1,3,4-trimethylpyrazole;bis(5-fluoro-1,3,4-trimethylpyrazole);1,3,4,5-tetramethylpyrazole;bis(1,3,4-trimethylpyrazole);2,4,5-trimethyl-1,3-thiazole

C43H68ClF2N13S — CID 157194452

IUPAC5-chloro-1,3,4-trimethylpyrazole;bis(5-fluoro-1,3,4-trimethylpyrazole);1,3,4,5-tetramethylpyrazole;bis(1,3,4-trimethylpyrazole);2,4,5-trimethyl-1,3-thiazole
SMILESCc1cn(C)nc1C.Cc1cn(C)nc1C.Cc1nc(C)c(C)s1.Cc1nn(C)c(C)c1C.Cc1nn(C)c(Cl)c1C.Cc1nn(C)c(F)c1C.Cc1nn(C)c(F)c1C
InChIInChI=1S/C7H12N2.C6H9ClN2.2C6H9FN2.2C6H10N2.C6H9NS/c1-5-6(2)8-9(4)7(5)3;3*1-4-5(2)8-9(3)6(4)7;2*1-5-4-8(3)7-6(5)2;1-4-5(2)8-6(3)7-4/h1-4H3;3*1-3H3;2*4H,1-3H3;1-3H3
InChIKeyAQBSNRPVVWXRBA-UHFFFAOYSA-N
MW872.62 g/mol
LogP9.53
Rot. Bonds

About 5-chloro-1,3,4-trimethylpyrazole;bis(5-fluoro-1,3,4-trimethylpyrazole);1,3,4,5-tetramethylpyrazole;bis(1,3,4-trimethylpyrazole);2,4,5-trimethyl-1,3-thiazole

5-chloro-1,3,4-trimethylpyrazole;bis(5-fluoro-1,3,4-trimethylpyrazole);1,3,4,5-tetramethylpyrazole;bis(1,3,4-trimethylpyrazole);2,4,5-trimethyl-1,3-thiazole (PubChem CID 157194452) has the molecular formula C43H68ClF2N13S and a molecular weight of 872.62 g/mol. Its IUPAC name is 5-chloro-1,3,4-trimethylpyrazole;bis(5-fluoro-1,3,4-trimethylpyrazole);1,3,4,5-tetramethylpyrazole;bis(1,3,4-trimethylpyrazole);2,4,5-trimethyl-1,3-thiazole.

Molecular Properties

Compound Name5-chloro-1,3,4-trimethylpyrazole;bis(5-fluoro-1,3,4-trimethylpyrazole);1,3,4,5-tetramethylpyrazole;bis(1,3,4-trimethylpyrazole);2,4,5-trimethyl-1,3-thiazole
PubChem CID157194452
Molecular FormulaC43H68ClF2N13S
Molecular Weight872.62 g/mol
Exact Mass871.51
IUPAC Name5-chloro-1,3,4-trimethylpyrazole;bis(5-fluoro-1,3,4-trimethylpyrazole);1,3,4,5-tetramethylpyrazole;bis(1,3,4-trimethylpyrazole);2,4,5-trimethyl-1,3-thiazole
SMILESCc1cn(C)nc1C.Cc1cn(C)nc1C.Cc1nc(C)c(C)s1.Cc1nn(C)c(C)c1C.Cc1nn(C)c(Cl)c1C.Cc1nn(C)c(F)c1C.Cc1nn(C)c(F)c1C
InChIInChI=1S/C7H12N2.C6H9ClN2.2C6H9FN2.2C6H10N2.C6H9NS/c1-5-6(2)8-9(4)7(5)3;3*1-4-5(2)8-9(3)6(4)7;2*1-5-4-8(3)7-6(5)2;1-4-5(2)8-6(3)7-4/h1-4H3;3*1-3H3;2*4H,1-3H3;1-3H3
InChIKeyAQBSNRPVVWXRBA-UHFFFAOYSA-N
XLogP9.53
TPSA119.81 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.62
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 5-chloro-1,3,4-trimethylpyrazole;bis(5-fluoro-1,3,4-trimethylpyrazole);1,3,4,5-tetramethylpyrazole;bis(1,3,4-trimethylpyrazole);2,4,5-trimethyl-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-1,3,4-trimethylpyrazole;ethane
CID 143473362
1,2,4,5-tetramethylimidazole;bis(1,3,4,5-tetramethylpyrazole);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,4,5-trimethyl-1,3-thiazole);3,4,5-trimethyl-1,2,4-triazole
CID 159531703
4-chloro-5-fluoro-1,3-dimethylpyrazole
CID 170913532
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 105180369
1,4-dimethylpyrazole;1,3,4-trimethylpyrazole
CID 162077924
1-(1,3-dimethylpyrazol-4-yl)-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]ethanamine
CID 65197277
N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]-1,3-dimethylpyrazol-4-amine
CID 122169129
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,4,5-trimethylpyrazole
CID 61226930
5-fluoro-4-(5-fluoro-1,3-dimethylpyrazol-4-yl)-1,3-dimethylpyrazole
CID 132608963
methane;tris(2,3,4,5,6-pentamethylpyridine);bis(2,3,4,5-tetramethylthiophene);2,4,5-trimethyl-1,3-thiazole
CID 162176123
5-chloro-2,4-dimethyl-1,3-thiazole
CID 20719823
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-chloro-4-methylthiophen-2-yl)ethanol
CID 103408238

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3,4-trimethylpyrazole;bis(5-fluoro-1,3,4-trimethylpyrazole);1,3,4,5-tetramethylpyrazole;bis(1,3,4-trimethylpyrazole);2,4,5-trimethyl-1,3-thiazole?
The IUPAC name of 5-chloro-1,3,4-trimethylpyrazole;bis(5-fluoro-1,3,4-trimethylpyrazole);1,3,4,5-tetramethylpyrazole;bis(1,3,4-trimethylpyrazole);2,4,5-trimethyl-1,3-thiazole (CID 157194452) is 5-chloro-1,3,4-trimethylpyrazole;bis(5-fluoro-1,3,4-trimethylpyrazole);1,3,4,5-tetramethylpyrazole;bis(1,3,4-trimethylpyrazole);2,4,5-trimethyl-1,3-thiazole.
What is the SMILES notation for 5-chloro-1,3,4-trimethylpyrazole;bis(5-fluoro-1,3,4-trimethylpyrazole);1,3,4,5-tetramethylpyrazole;bis(1,3,4-trimethylpyrazole);2,4,5-trimethyl-1,3-thiazole?
The canonical SMILES for 5-chloro-1,3,4-trimethylpyrazole;bis(5-fluoro-1,3,4-trimethylpyrazole);1,3,4,5-tetramethylpyrazole;bis(1,3,4-trimethylpyrazole);2,4,5-trimethyl-1,3-thiazole is Cc1cn(C)nc1C.Cc1cn(C)nc1C.Cc1nc(C)c(C)s1.Cc1nn(C)c(C)c1C.Cc1nn(C)c(Cl)c1C.Cc1nn(C)c(F)c1C.Cc1nn(C)c(F)c1C.
What is the InChIKey of 5-chloro-1,3,4-trimethylpyrazole;bis(5-fluoro-1,3,4-trimethylpyrazole);1,3,4,5-tetramethylpyrazole;bis(1,3,4-trimethylpyrazole);2,4,5-trimethyl-1,3-thiazole?
The InChIKey is AQBSNRPVVWXRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.C6H9ClN2.2C6H9FN2.2C6H10N2.C6H9NS/c1-5-6(2)8-9(4)7(5)3;3*1-4-5(2)8-9(3)6(4)7;2*1-5-4-8(3)7-6(5)2;1-4-5(2)8-6(3)7-4/h1-4H3;3*1-3H3;2*4H,1-3H3;1-3H3.
What are the key properties of 5-chloro-1,3,4-trimethylpyrazole;bis(5-fluoro-1,3,4-trimethylpyrazole);1,3,4,5-tetramethylpyrazole;bis(1,3,4-trimethylpyrazole);2,4,5-trimethyl-1,3-thiazole?
5-chloro-1,3,4-trimethylpyrazole;bis(5-fluoro-1,3,4-trimethylpyrazole);1,3,4,5-tetramethylpyrazole;bis(1,3,4-trimethylpyrazole);2,4,5-trimethyl-1,3-thiazole has a molecular weight of 872.62 g/mol, XLogP of 9.53, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3,4-trimethylpyrazole;bis(5-fluoro-1,3,4-trimethylpyrazole);1,3,4,5-tetramethylpyrazole;bis(1,3,4-trimethylpyrazole);2,4,5-trimethyl-1,3-thiazole is sourced from PubChem (CID 157194452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).