ethyl 3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoate

C20H17F5N2O2 — CID 66888530

IUPACethyl 3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoate
SMILESCCOC(=O)CCc1nn(Cc2ccc(F)cc2F)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C20H17F5N2O2/c1-2-29-19(28)8-6-17-15-9-13(20(23,24)25)4-7-18(15)27(26-17)11-12-3-5-14(21)10-16(12)22/h3-5,7,9-10H,2,6,8,11H2,1H3
InChIKeyMFUZGLCKBLMHQP-UHFFFAOYSA-N
MW412.36 g/mol
LogP4.88
Rot. Bonds6

About ethyl 3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoate

ethyl 3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoate (PubChem CID 66888530) has the molecular formula C20H17F5N2O2 and a molecular weight of 412.36 g/mol. Its IUPAC name is ethyl 3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoate
PubChem CID66888530
Molecular FormulaC20H17F5N2O2
Molecular Weight412.36 g/mol
Exact Mass412.12
IUPAC Nameethyl 3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoate
SMILESCCOC(=O)CCc1nn(Cc2ccc(F)cc2F)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C20H17F5N2O2/c1-2-29-19(28)8-6-17-15-9-13(20(23,24)25)4-7-18(15)27(26-17)11-12-3-5-14(21)10-16(12)22/h3-5,7,9-10H,2,6,8,11H2,1H3
InChIKeyMFUZGLCKBLMHQP-UHFFFAOYSA-N
XLogP4.88
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoate?
The IUPAC name of ethyl 3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoate (CID 66888530) is ethyl 3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoate is CCOC(=O)CCc1nn(Cc2ccc(F)cc2F)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of ethyl 3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoate?
The InChIKey is MFUZGLCKBLMHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N2O2/c1-2-29-19(28)8-6-17-15-9-13(20(23,24)25)4-7-18(15)27(26-17)11-12-3-5-14(21)10-16(12)22/h3-5,7,9-10H,2,6,8,11H2,1H3.
What are the key properties of ethyl 3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoate?
ethyl 3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoate has a molecular weight of 412.36 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoate is sourced from PubChem (CID 66888530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).