2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole

C16H13Cl2F3N4O — CID 19552624

IUPAC2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C)c1nnc(Cc2ccc(Cl)cc2)o1
InChIInChI=1S/C16H13Cl2F3N4O/c1-8-13(18)14(16(19,20)21)24-25(8)9(2)15-23-22-12(26-15)7-10-3-5-11(17)6-4-10/h3-6,9H,7H2,1-2H3
InChIKeyKHZWXVBFLCVRCO-UHFFFAOYSA-N
MW405.21 g/mol
LogP5.10
Rot. Bonds4

About 2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole

2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole (PubChem CID 19552624) has the molecular formula C16H13Cl2F3N4O and a molecular weight of 405.21 g/mol. Its IUPAC name is 2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole
PubChem CID19552624
Molecular FormulaC16H13Cl2F3N4O
Molecular Weight405.21 g/mol
Exact Mass404.04
IUPAC Name2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C)c1nnc(Cc2ccc(Cl)cc2)o1
InChIInChI=1S/C16H13Cl2F3N4O/c1-8-13(18)14(16(19,20)21)24-25(8)9(2)15-23-22-12(26-15)7-10-3-5-11(17)6-4-10/h3-6,9H,7H2,1-2H3
InChIKeyKHZWXVBFLCVRCO-UHFFFAOYSA-N
XLogP5.10
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.21
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 19552625
2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 19552619
(4-chlorophenyl)-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]methanol
CID 175726291
2-[1-(4-chloro-3-methylpyrazol-1-yl)ethyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 19552787
2-bromo-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole
CID 82306710
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 39854374
2-(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole
CID 99962961
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutanoic acid
CID 86711673
2-(1-chloroethyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole
CID 55087095
2-[(4-chlorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-1,3,4-oxadiazole
CID 19585229
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid
CID 58778052
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide
CID 19531891

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole (CID 19552624) is 2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole is Cc1c(Cl)c(C(F)(F)F)nn1C(C)c1nnc(Cc2ccc(Cl)cc2)o1.
What is the InChIKey of 2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole?
The InChIKey is KHZWXVBFLCVRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F3N4O/c1-8-13(18)14(16(19,20)21)24-25(8)9(2)15-23-22-12(26-15)7-10-3-5-11(17)6-4-10/h3-6,9H,7H2,1-2H3.
What are the key properties of 2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole?
2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole has a molecular weight of 405.21 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19552624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).