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

C21H18F5N3O3 — CID 58806577

IUPAC2-[4-[1-(6-methoxy-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethyl acetate
SMILESCOc1ccc(-n2nc(C(F)(F)C(F)(F)F)cc2-c2ccc(CCOC(C)=O)cc2)cn1
InChIInChI=1S/C21H18F5N3O3/c1-13(30)32-10-9-14-3-5-15(6-4-14)17-11-18(20(22,23)21(24,25)26)28-29(17)16-7-8-19(31-2)27-12-16/h3-8,11-12H,9-10H2,1-2H3
InChIKeyTUTJNUWGTUKCNQ-UHFFFAOYSA-N
MW455.38 g/mol
LogP4.70
Rot. Bonds7

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

2-[4-[1-(6-methoxy-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethyl acetate (PubChem CID 58806577) has the molecular formula C21H18F5N3O3 and a molecular weight of 455.38 g/mol. Its IUPAC name is 2-[4-[1-(6-methoxy-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[1-(6-methoxy-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethyl acetate
PubChem CID58806577
Molecular FormulaC21H18F5N3O3
Molecular Weight455.38 g/mol
Exact Mass455.13
IUPAC Name2-[4-[1-(6-methoxy-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethyl acetate
SMILESCOc1ccc(-n2nc(C(F)(F)C(F)(F)F)cc2-c2ccc(CCOC(C)=O)cc2)cn1
InChIInChI=1S/C21H18F5N3O3/c1-13(30)32-10-9-14-3-5-15(6-4-14)17-11-18(20(22,23)21(24,25)26)28-29(17)16-7-8-19(31-2)27-12-16/h3-8,11-12H,9-10H2,1-2H3
InChIKeyTUTJNUWGTUKCNQ-UHFFFAOYSA-N
XLogP4.70
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[1-(6-methoxy-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(6-methoxy-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethyl acetate?
The IUPAC name of 2-[4-[1-(6-methoxy-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethyl acetate (CID 58806577) is 2-[4-[1-(6-methoxy-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethyl acetate.
What is the SMILES notation for 2-[4-[1-(6-methoxy-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethyl acetate?
The canonical SMILES for 2-[4-[1-(6-methoxy-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethyl acetate is COc1ccc(-n2nc(C(F)(F)C(F)(F)F)cc2-c2ccc(CCOC(C)=O)cc2)cn1.
What is the InChIKey of 2-[4-[1-(6-methoxy-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethyl acetate?
The InChIKey is TUTJNUWGTUKCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N3O3/c1-13(30)32-10-9-14-3-5-15(6-4-14)17-11-18(20(22,23)21(24,25)26)28-29(17)16-7-8-19(31-2)27-12-16/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 2-[4-[1-(6-methoxy-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethyl acetate?
2-[4-[1-(6-methoxy-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethyl acetate has a molecular weight of 455.38 g/mol, XLogP of 4.70, 7 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-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethyl acetate is sourced from PubChem (CID 58806577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).