[5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl] acetate

C21H13ClF3N3O2S — CID 150634139

IUPAC[5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl] acetate
SMILESCC(=O)Oc1cncc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C21H13ClF3N3O2S/c1-12(29)30-14-8-13(10-26-11-14)18-6-7-19(31-18)17-9-20(21(23,24)25)27-28(17)16-5-3-2-4-15(16)22/h2-11H,1H3
InChIKeyIYNHHRYUAJCQPL-UHFFFAOYSA-N
MW463.87 g/mol
LogP6.26
Rot. Bonds4

About [5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl] acetate

[5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl] acetate (PubChem CID 150634139) has the molecular formula C21H13ClF3N3O2S and a molecular weight of 463.87 g/mol. Its IUPAC name is [5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl] acetate.

Molecular Properties

Compound Name[5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl] acetate
PubChem CID150634139
Molecular FormulaC21H13ClF3N3O2S
Molecular Weight463.87 g/mol
Exact Mass463.04
IUPAC Name[5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl] acetate
SMILESCC(=O)Oc1cncc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C21H13ClF3N3O2S/c1-12(29)30-14-8-13(10-26-11-14)18-6-7-19(31-18)17-9-20(21(23,24)25)27-28(17)16-5-3-2-4-15(16)22/h2-11H,1H3
InChIKeyIYNHHRYUAJCQPL-UHFFFAOYSA-N
XLogP6.26
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.87
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]acetic acid
CID 68655608
1-(2,5-dichlorophenyl)-5-(5-phenylthiophen-2-yl)-3-(trifluoromethyl)pyrazole
CID 141164287
tert-butyl 2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoate;2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoic acid;dichloromethane;methyl formate
CID 159953436
3-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine
CID 59633327
1-[5-[4-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]phenyl]thiophen-2-yl]ethanone
CID 59632988
2-[1-(2-chlorophenyl)-5-[5-(1H-pyrrol-2-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
CID 136609731
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-yloxyphenyl)benzamide
CID 59631838
tert-butyl 2-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]pyrrole-1-carboxylate
CID 59632233
1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 68656338
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-methoxyphenyl)benzamide
CID 59633353
2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-N,N-dimethylpropan-2-amine
CID 59632540
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methyl-N-pyridin-4-ylbenzamide
CID 59633136

Frequently Asked Questions

What is the IUPAC name of [5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl] acetate?
The IUPAC name of [5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl] acetate (CID 150634139) is [5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl] acetate.
What is the SMILES notation for [5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl] acetate?
The canonical SMILES for [5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl] acetate is CC(=O)Oc1cncc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1.
What is the InChIKey of [5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl] acetate?
The InChIKey is IYNHHRYUAJCQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N3O2S/c1-12(29)30-14-8-13(10-26-11-14)18-6-7-19(31-18)17-9-20(21(23,24)25)27-28(17)16-5-3-2-4-15(16)22/h2-11H,1H3.
What are the key properties of [5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl] acetate?
[5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl] acetate has a molecular weight of 463.87 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl] acetate is sourced from PubChem (CID 150634139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).