methyl 6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C24H24FN3O3 — CID 118075666

IUPACmethyl 6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(Oc3ccc(F)cc3)c2CCC1C
InChIInChI=1S/C24H24FN3O3/c1-15-3-10-21-22(28(15)24(29)30-2)12-11-20(16-13-26-27(14-16)18-6-7-18)23(21)31-19-8-4-17(25)5-9-19/h4-5,8-9,11-15,18H,3,6-7,10H2,1-2H3
InChIKeyRIHNPVSHKSDELO-UHFFFAOYSA-N
MW421.47 g/mol
LogP5.72
Rot. Bonds4

About methyl 6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

methyl 6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 118075666) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is methyl 6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID118075666
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Namemethyl 6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(Oc3ccc(F)cc3)c2CCC1C
InChIInChI=1S/C24H24FN3O3/c1-15-3-10-21-22(28(15)24(29)30-2)12-11-20(16-13-26-27(14-16)18-6-7-18)23(21)31-19-8-4-17(25)5-9-19/h4-5,8-9,11-15,18H,3,6-7,10H2,1-2H3
InChIKeyRIHNPVSHKSDELO-UHFFFAOYSA-N
XLogP5.72
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl 6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 118075666) is methyl 6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl 6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl 6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(Oc3ccc(F)cc3)c2CCC1C.
What is the InChIKey of methyl 6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is RIHNPVSHKSDELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-15-3-10-21-22(28(15)24(29)30-2)12-11-20(16-13-26-27(14-16)18-6-7-18)23(21)31-19-8-4-17(25)5-9-19/h4-5,8-9,11-15,18H,3,6-7,10H2,1-2H3.
What are the key properties of methyl 6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl 6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 421.47 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 118075666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).