1-chloropentane;4-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole

C13H14ClF6N3S — CID 174877546

IUPAC1-chloropentane;4-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
SMILESCCCCCCl.FC(F)(F)c1csc(-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C8H3F6N3S.C5H11Cl/c9-7(10,11)4-1-2-17(16-4)6-15-5(3-18-6)8(12,13)14;1-2-3-4-5-6/h1-3H;2-5H2,1H3
InChIKeyNZEMBBYNLJXXNE-UHFFFAOYSA-N
MW393.78 g/mol
LogP5.78
Rot. Bonds4

About 1-chloropentane;4-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole

1-chloropentane;4-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole (PubChem CID 174877546) has the molecular formula C13H14ClF6N3S and a molecular weight of 393.78 g/mol. Its IUPAC name is 1-chloropentane;4-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name1-chloropentane;4-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
PubChem CID174877546
Molecular FormulaC13H14ClF6N3S
Molecular Weight393.78 g/mol
Exact Mass393.05
IUPAC Name1-chloropentane;4-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
SMILESCCCCCCl.FC(F)(F)c1csc(-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C8H3F6N3S.C5H11Cl/c9-7(10,11)4-1-2-17(16-4)6-15-5(3-18-6)8(12,13)14;1-2-3-4-5-6/h1-3H;2-5H2,1H3
InChIKeyNZEMBBYNLJXXNE-UHFFFAOYSA-N
XLogP5.78
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.78
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Trifluoromethyl-1-(2-thiazolyl)pyrazole
CID 122641792
5-Ethylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl chloride
CID 122641771
4-(Trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
CID 141497303
4-Ethyl-2-(4-fluoropyrazol-1-yl)-1,3-thiazole
CID 170039715
2-[5-(Difluoromethyl)pyrazol-1-yl]-5-methyl-1,3-thiazole
CID 173589740
2-[5-Methyl-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
CID 174731377
2-[3-(5-Chloro-6,6,6-trifluorohexyl)pyrazol-1-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 174877545
4-(Chloromethyl)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3-thiazole
CID 61631847
4-(Chloromethyl)-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]butyl]-1,3-thiazole
CID 61631849
4-(Chloromethyl)-2-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]-1,3-thiazole
CID 61631892
4-Bromo-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
CID 79399684
4-Chloro-5-(chloromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
CID 80688515

Frequently Asked Questions

What is the IUPAC name of 1-chloropentane;4-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?
The IUPAC name of 1-chloropentane;4-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole (CID 174877546) is 1-chloropentane;4-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole.
What is the SMILES notation for 1-chloropentane;4-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?
The canonical SMILES for 1-chloropentane;4-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole is CCCCCCl.FC(F)(F)c1csc(-n2ccc(C(F)(F)F)n2)n1.
What is the InChIKey of 1-chloropentane;4-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?
The InChIKey is NZEMBBYNLJXXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F6N3S.C5H11Cl/c9-7(10,11)4-1-2-17(16-4)6-15-5(3-18-6)8(12,13)14;1-2-3-4-5-6/h1-3H;2-5H2,1H3.
What are the key properties of 1-chloropentane;4-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?
1-chloropentane;4-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole has a molecular weight of 393.78 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane;4-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole is sourced from PubChem (CID 174877546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).