4-[5-(2,6-dimethoxyphenyl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

C21H16F3N3O2S — CID 129070441

IUPAC4-[5-(2,6-dimethoxyphenyl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCOc1cccc(OC)c1-c1ccc(-c2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)s1
InChIInChI=1S/C21H16F3N3O2S/c1-28-15-4-3-5-16(29-2)20(15)18-7-6-17(30-18)12-8-9-25-13(10-12)14-11-19(27-26-14)21(22,23)24/h3-11H,1-2H3,(H,26,27)
InChIKeyQDLFKYRXVLCXOR-UHFFFAOYSA-N
MW431.44 g/mol
LogP5.90
Rot. Bonds5

About 4-[5-(2,6-dimethoxyphenyl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

4-[5-(2,6-dimethoxyphenyl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (PubChem CID 129070441) has the molecular formula C21H16F3N3O2S and a molecular weight of 431.44 g/mol. Its IUPAC name is 4-[5-(2,6-dimethoxyphenyl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-(2,6-dimethoxyphenyl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
PubChem CID129070441
Molecular FormulaC21H16F3N3O2S
Molecular Weight431.44 g/mol
Exact Mass431.09
IUPAC Name4-[5-(2,6-dimethoxyphenyl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCOc1cccc(OC)c1-c1ccc(-c2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)s1
InChIInChI=1S/C21H16F3N3O2S/c1-28-15-4-3-5-16(29-2)20(15)18-7-6-17(30-18)12-8-9-25-13(10-12)14-11-19(27-26-14)21(22,23)24/h3-11H,1-2H3,(H,26,27)
InChIKeyQDLFKYRXVLCXOR-UHFFFAOYSA-N
XLogP5.90
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.44
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,6-dimethoxyphenyl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The IUPAC name of 4-[5-(2,6-dimethoxyphenyl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (CID 129070441) is 4-[5-(2,6-dimethoxyphenyl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-(2,6-dimethoxyphenyl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The canonical SMILES for 4-[5-(2,6-dimethoxyphenyl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is COc1cccc(OC)c1-c1ccc(-c2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)s1.
What is the InChIKey of 4-[5-(2,6-dimethoxyphenyl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The InChIKey is QDLFKYRXVLCXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2S/c1-28-15-4-3-5-16(29-2)20(15)18-7-6-17(30-18)12-8-9-25-13(10-12)14-11-19(27-26-14)21(22,23)24/h3-11H,1-2H3,(H,26,27).
What are the key properties of 4-[5-(2,6-dimethoxyphenyl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
4-[5-(2,6-dimethoxyphenyl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine has a molecular weight of 431.44 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,6-dimethoxyphenyl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is sourced from PubChem (CID 129070441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).