methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate

C15H15FN2O2 — CID 71748375

IUPACmethyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate
SMILESCOC(=O)C1CCc2c(cnn2-c2ccc(F)cc2)C1
InChIInChI=1S/C15H15FN2O2/c1-20-15(19)10-2-7-14-11(8-10)9-17-18(14)13-5-3-12(16)4-6-13/h3-6,9-10H,2,7-8H2,1H3
InChIKeyWKMDQDAZTGGCMA-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.29
Rot. Bonds2

About methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate

methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate (PubChem CID 71748375) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate
PubChem CID71748375
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Namemethyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate
SMILESCOC(=O)C1CCc2c(cnn2-c2ccc(F)cc2)C1
InChIInChI=1S/C15H15FN2O2/c1-20-15(19)10-2-7-14-11(8-10)9-17-18(14)13-5-3-12(16)4-6-13/h3-6,9-10H,2,7-8H2,1H3
InChIKeyWKMDQDAZTGGCMA-UHFFFAOYSA-N
XLogP2.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate?
The IUPAC name of methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate (CID 71748375) is methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate?
The canonical SMILES for methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate is COC(=O)C1CCc2c(cnn2-c2ccc(F)cc2)C1.
What is the InChIKey of methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate?
The InChIKey is WKMDQDAZTGGCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-20-15(19)10-2-7-14-11(8-10)9-17-18(14)13-5-3-12(16)4-6-13/h3-6,9-10H,2,7-8H2,1H3.
What are the key properties of methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate?
methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate has a molecular weight of 274.30 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate is sourced from PubChem (CID 71748375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).