methyl 4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylate

C20H15F3N2O3 — CID 166161909

IUPACmethyl 4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylate
SMILESCC#Cc1ccc(C(=O)OC)c2c1cnn2Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H15F3N2O3/c1-3-5-14-8-9-16(19(26)27-2)18-17(14)11-24-25(18)12-13-6-4-7-15(10-13)28-20(21,22)23/h4,6-11H,12H2,1-2H3
InChIKeyTXFVFUWDTXSYDZ-UHFFFAOYSA-N
MW388.35 g/mol
LogP4.14
Rot. Bonds4

About methyl 4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylate

methyl 4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylate (PubChem CID 166161909) has the molecular formula C20H15F3N2O3 and a molecular weight of 388.35 g/mol. Its IUPAC name is methyl 4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylate
PubChem CID166161909
Molecular FormulaC20H15F3N2O3
Molecular Weight388.35 g/mol
Exact Mass388.10
IUPAC Namemethyl 4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylate
SMILESCC#Cc1ccc(C(=O)OC)c2c1cnn2Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H15F3N2O3/c1-3-5-14-8-9-16(19(26)27-2)18-17(14)11-24-25(18)12-13-6-4-7-15(10-13)28-20(21,22)23/h4,6-11H,12H2,1-2H3
InChIKeyTXFVFUWDTXSYDZ-UHFFFAOYSA-N
XLogP4.14
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylate?
The IUPAC name of methyl 4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylate (CID 166161909) is methyl 4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylate.
What is the SMILES notation for methyl 4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylate?
The canonical SMILES for methyl 4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylate is CC#Cc1ccc(C(=O)OC)c2c1cnn2Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of methyl 4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylate?
The InChIKey is TXFVFUWDTXSYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O3/c1-3-5-14-8-9-16(19(26)27-2)18-17(14)11-24-25(18)12-13-6-4-7-15(10-13)28-20(21,22)23/h4,6-11H,12H2,1-2H3.
What are the key properties of methyl 4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylate?
methyl 4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylate has a molecular weight of 388.35 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylate is sourced from PubChem (CID 166161909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).