tert-butyl 2-[1-(3,4-difluorophenyl)pyrazol-4-yl]acetate;ethane

C17H22F2N2O2 — CID 176713892

IUPACtert-butyl 2-[1-(3,4-difluorophenyl)pyrazol-4-yl]acetate;ethane
SMILESCC.CC(C)(C)OC(=O)Cc1cnn(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C15H16F2N2O2.C2H6/c1-15(2,3)21-14(20)6-10-8-18-19(9-10)11-4-5-12(16)13(17)7-11;1-2/h4-5,7-9H,6H2,1-3H3;1-2H3
InChIKeyHPBUSMAGMMIOMO-UHFFFAOYSA-N
MW324.37 g/mol
LogP4.06
Rot. Bonds3

About tert-butyl 2-[1-(3,4-difluorophenyl)pyrazol-4-yl]acetate;ethane

tert-butyl 2-[1-(3,4-difluorophenyl)pyrazol-4-yl]acetate;ethane (PubChem CID 176713892) has the molecular formula C17H22F2N2O2 and a molecular weight of 324.37 g/mol. Its IUPAC name is tert-butyl 2-[1-(3,4-difluorophenyl)pyrazol-4-yl]acetate;ethane.

Molecular Properties

Compound Nametert-butyl 2-[1-(3,4-difluorophenyl)pyrazol-4-yl]acetate;ethane
PubChem CID176713892
Molecular FormulaC17H22F2N2O2
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Nametert-butyl 2-[1-(3,4-difluorophenyl)pyrazol-4-yl]acetate;ethane
SMILESCC.CC(C)(C)OC(=O)Cc1cnn(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C15H16F2N2O2.C2H6/c1-15(2,3)21-14(20)6-10-8-18-19(9-10)11-4-5-12(16)13(17)7-11;1-2/h4-5,7-9H,6H2,1-3H3;1-2H3
InChIKeyHPBUSMAGMMIOMO-UHFFFAOYSA-N
XLogP4.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(3,4-difluorophenyl)pyrazol-4-yl]acetate;ethane?
The IUPAC name of tert-butyl 2-[1-(3,4-difluorophenyl)pyrazol-4-yl]acetate;ethane (CID 176713892) is tert-butyl 2-[1-(3,4-difluorophenyl)pyrazol-4-yl]acetate;ethane.
What is the SMILES notation for tert-butyl 2-[1-(3,4-difluorophenyl)pyrazol-4-yl]acetate;ethane?
The canonical SMILES for tert-butyl 2-[1-(3,4-difluorophenyl)pyrazol-4-yl]acetate;ethane is CC.CC(C)(C)OC(=O)Cc1cnn(-c2ccc(F)c(F)c2)c1.
What is the InChIKey of tert-butyl 2-[1-(3,4-difluorophenyl)pyrazol-4-yl]acetate;ethane?
The InChIKey is HPBUSMAGMMIOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O2.C2H6/c1-15(2,3)21-14(20)6-10-8-18-19(9-10)11-4-5-12(16)13(17)7-11;1-2/h4-5,7-9H,6H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 2-[1-(3,4-difluorophenyl)pyrazol-4-yl]acetate;ethane?
tert-butyl 2-[1-(3,4-difluorophenyl)pyrazol-4-yl]acetate;ethane has a molecular weight of 324.37 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(3,4-difluorophenyl)pyrazol-4-yl]acetate;ethane is sourced from PubChem (CID 176713892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).