methyl 3-[4-amino-5-(1-methylindazol-5-yl)-2-(trifluoromethyl)phenyl]propanoate

C19H18F3N3O2 — CID 66877677

IUPACmethyl 3-[4-amino-5-(1-methylindazol-5-yl)-2-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc3c(cnn3C)c2)c(N)cc1C(F)(F)F
InChIInChI=1S/C19H18F3N3O2/c1-25-17-5-3-11(7-13(17)10-24-25)14-8-12(4-6-18(26)27-2)15(9-16(14)23)19(20,21)22/h3,5,7-10H,4,6,23H2,1-2H3
InChIKeyAOXSSTWTSLCWLT-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.95
Rot. Bonds4

About methyl 3-[4-amino-5-(1-methylindazol-5-yl)-2-(trifluoromethyl)phenyl]propanoate

methyl 3-[4-amino-5-(1-methylindazol-5-yl)-2-(trifluoromethyl)phenyl]propanoate (PubChem CID 66877677) has the molecular formula C19H18F3N3O2 and a molecular weight of 377.37 g/mol. Its IUPAC name is methyl 3-[4-amino-5-(1-methylindazol-5-yl)-2-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-amino-5-(1-methylindazol-5-yl)-2-(trifluoromethyl)phenyl]propanoate
PubChem CID66877677
Molecular FormulaC19H18F3N3O2
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Namemethyl 3-[4-amino-5-(1-methylindazol-5-yl)-2-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc3c(cnn3C)c2)c(N)cc1C(F)(F)F
InChIInChI=1S/C19H18F3N3O2/c1-25-17-5-3-11(7-13(17)10-24-25)14-8-12(4-6-18(26)27-2)15(9-16(14)23)19(20,21)22/h3,5,7-10H,4,6,23H2,1-2H3
InChIKeyAOXSSTWTSLCWLT-UHFFFAOYSA-N
XLogP3.95
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-amino-5-(1-methylindazol-5-yl)-2-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 3-[4-amino-5-(1-methylindazol-5-yl)-2-(trifluoromethyl)phenyl]propanoate (CID 66877677) is methyl 3-[4-amino-5-(1-methylindazol-5-yl)-2-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-amino-5-(1-methylindazol-5-yl)-2-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-amino-5-(1-methylindazol-5-yl)-2-(trifluoromethyl)phenyl]propanoate is COC(=O)CCc1cc(-c2ccc3c(cnn3C)c2)c(N)cc1C(F)(F)F.
What is the InChIKey of methyl 3-[4-amino-5-(1-methylindazol-5-yl)-2-(trifluoromethyl)phenyl]propanoate?
The InChIKey is AOXSSTWTSLCWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2/c1-25-17-5-3-11(7-13(17)10-24-25)14-8-12(4-6-18(26)27-2)15(9-16(14)23)19(20,21)22/h3,5,7-10H,4,6,23H2,1-2H3.
What are the key properties of methyl 3-[4-amino-5-(1-methylindazol-5-yl)-2-(trifluoromethyl)phenyl]propanoate?
methyl 3-[4-amino-5-(1-methylindazol-5-yl)-2-(trifluoromethyl)phenyl]propanoate has a molecular weight of 377.37 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-amino-5-(1-methylindazol-5-yl)-2-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 66877677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).