2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl acetate

C20H18F3N3O3 — CID 58806814

IUPAC2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl acetate
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CCOC(C)=O)cc2)cn1
InChIInChI=1S/C20H18F3N3O3/c1-13(27)29-10-9-14-3-5-15(6-4-14)17-11-18(20(21,22)23)25-26(17)16-7-8-19(28-2)24-12-16/h3-8,11-12H,9-10H2,1-2H3
InChIKeyUNJBYZAKRMYFKJ-UHFFFAOYSA-N
MW405.38 g/mol
LogP4.07
Rot. Bonds6

About 2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl acetate

2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl acetate (PubChem CID 58806814) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is 2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl acetate
PubChem CID58806814
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl acetate
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CCOC(C)=O)cc2)cn1
InChIInChI=1S/C20H18F3N3O3/c1-13(27)29-10-9-14-3-5-15(6-4-14)17-11-18(20(21,22)23)25-26(17)16-7-8-19(28-2)24-12-16/h3-8,11-12H,9-10H2,1-2H3
InChIKeyUNJBYZAKRMYFKJ-UHFFFAOYSA-N
XLogP4.07
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl acetate?
The IUPAC name of 2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl acetate (CID 58806814) is 2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl acetate.
What is the SMILES notation for 2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl acetate?
The canonical SMILES for 2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl acetate is COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CCOC(C)=O)cc2)cn1.
What is the InChIKey of 2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl acetate?
The InChIKey is UNJBYZAKRMYFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-13(27)29-10-9-14-3-5-15(6-4-14)17-11-18(20(21,22)23)25-26(17)16-7-8-19(28-2)24-12-16/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl acetate?
2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl acetate has a molecular weight of 405.38 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl acetate is sourced from PubChem (CID 58806814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).