ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]propanoate

C20H17ClF4N2O2 — CID 66871256

IUPACethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]propanoate
SMILESCCOC(=O)CCc1nn(Cc2ccc(F)cc2Cl)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C20H17ClF4N2O2/c1-2-29-19(28)8-7-17-15-6-4-13(20(23,24)25)9-18(15)27(26-17)11-12-3-5-14(22)10-16(12)21/h3-6,9-10H,2,7-8,11H2,1H3
InChIKeyRWAOJUITCIMNMV-UHFFFAOYSA-N
MW428.81 g/mol
LogP5.39
Rot. Bonds6

About ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]propanoate

ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]propanoate (PubChem CID 66871256) has the molecular formula C20H17ClF4N2O2 and a molecular weight of 428.81 g/mol. Its IUPAC name is ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]propanoate
PubChem CID66871256
Molecular FormulaC20H17ClF4N2O2
Molecular Weight428.81 g/mol
Exact Mass428.09
IUPAC Nameethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]propanoate
SMILESCCOC(=O)CCc1nn(Cc2ccc(F)cc2Cl)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C20H17ClF4N2O2/c1-2-29-19(28)8-7-17-15-6-4-13(20(23,24)25)9-18(15)27(26-17)11-12-3-5-14(22)10-16(12)21/h3-6,9-10H,2,7-8,11H2,1H3
InChIKeyRWAOJUITCIMNMV-UHFFFAOYSA-N
XLogP5.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.81
LogP ≤ 55.39
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-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]propanoate?
The IUPAC name of ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]propanoate (CID 66871256) is ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]propanoate is CCOC(=O)CCc1nn(Cc2ccc(F)cc2Cl)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]propanoate?
The InChIKey is RWAOJUITCIMNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF4N2O2/c1-2-29-19(28)8-7-17-15-6-4-13(20(23,24)25)9-18(15)27(26-17)11-12-3-5-14(22)10-16(12)21/h3-6,9-10H,2,7-8,11H2,1H3.
What are the key properties of ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]propanoate?
ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]propanoate has a molecular weight of 428.81 g/mol, XLogP of 5.39, 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-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]propanoate is sourced from PubChem (CID 66871256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).