2-chloro-4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazole

C10H4ClF8N3S — CID 118418746

IUPAC2-chloro-4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazole
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-c1csc(Cl)n1
InChIInChI=1S/C10H4ClF8N3S/c1-22-5(3-2-23-7(11)20-3)4(9(14,15)16)6(21-22)8(12,13)10(17,18)19/h2H,1H3
InChIKeyIJBCLKKDWKFZNH-UHFFFAOYSA-N
MW385.67 g/mol
LogP4.87
Rot. Bonds2

About 2-chloro-4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazole

2-chloro-4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazole (PubChem CID 118418746) has the molecular formula C10H4ClF8N3S and a molecular weight of 385.67 g/mol. Its IUPAC name is 2-chloro-4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-chloro-4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazole
PubChem CID118418746
Molecular FormulaC10H4ClF8N3S
Molecular Weight385.67 g/mol
Exact Mass384.97
IUPAC Name2-chloro-4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazole
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-c1csc(Cl)n1
InChIInChI=1S/C10H4ClF8N3S/c1-22-5(3-2-23-7(11)20-3)4(9(14,15)16)6(21-22)8(12,13)10(17,18)19/h2H,1H3
InChIKeyIJBCLKKDWKFZNH-UHFFFAOYSA-N
XLogP4.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.67
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,5-Dimethylpyrazol-1-yl)ethyl]-4-(4-fluorophenyl)-1,3-thiazole
CID 2327977
4-(1,3-Dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole
CID 132283547
4-(2,4-difluorophenyl)-2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-thiazole
CID 19589632
2-Phenyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole
CID 118871360
2-Phenyl-4-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole
CID 118871382
2-[1-[2-(4-Fluorophenyl)ethyl]-5-(trifluoromethyl)pyrazol-3-yl]-4-methyl-1,3-thiazole
CID 141198043
4-Methyl-2-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3-thiazole
CID 141198053
2-[1-[2-(4-Fluorophenyl)ethyl]-5-methylpyrazol-3-yl]-4-methyl-1,3-thiazole
CID 141198055
5-[(3,5-Dimethylpyrazol-1-yl)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 141210631
4-(4-Fluorophenyl)-2-[1-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-1,3-thiazole
CID 141329994
ethane;2-methyl-4-[[5-[[(Z)-1-(3-methylsulfanylphenyl)prop-1-enyl]sulfanylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole
CID 143386048
2-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-(2,4-difluorophenyl)-1,3-thiazole
CID 19589763

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazole?
The IUPAC name of 2-chloro-4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazole (CID 118418746) is 2-chloro-4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazole.
What is the SMILES notation for 2-chloro-4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazole?
The canonical SMILES for 2-chloro-4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazole is Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-c1csc(Cl)n1.
What is the InChIKey of 2-chloro-4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazole?
The InChIKey is IJBCLKKDWKFZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClF8N3S/c1-22-5(3-2-23-7(11)20-3)4(9(14,15)16)6(21-22)8(12,13)10(17,18)19/h2H,1H3.
What are the key properties of 2-chloro-4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazole?
2-chloro-4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazole has a molecular weight of 385.67 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazole is sourced from PubChem (CID 118418746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).