methyl 4-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-4-oxobutanoate

C20H24FN3O3 — CID 23723664

IUPACmethyl 4-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C20H24FN3O3/c1-20(2)10-16(23-18(25)8-9-19(26)27-3)15-12-22-24(17(15)11-20)14-6-4-13(21)5-7-14/h4-7,12,16H,8-11H2,1-3H3,(H,23,25)
InChIKeyRXGAZOKCLSBARC-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.09
Rot. Bonds5

About methyl 4-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-4-oxobutanoate

methyl 4-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-4-oxobutanoate (PubChem CID 23723664) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is methyl 4-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-4-oxobutanoate
PubChem CID23723664
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Namemethyl 4-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C20H24FN3O3/c1-20(2)10-16(23-18(25)8-9-19(26)27-3)15-12-22-24(17(15)11-20)14-6-4-13(21)5-7-14/h4-7,12,16H,8-11H2,1-3H3,(H,23,25)
InChIKeyRXGAZOKCLSBARC-UHFFFAOYSA-N
XLogP3.09
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-4-oxobutanoate (CID 23723664) is methyl 4-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-4-oxobutanoate is COC(=O)CCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of methyl 4-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-4-oxobutanoate?
The InChIKey is RXGAZOKCLSBARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-20(2)10-16(23-18(25)8-9-19(26)27-3)15-12-22-24(17(15)11-20)14-6-4-13(21)5-7-14/h4-7,12,16H,8-11H2,1-3H3,(H,23,25).
What are the key properties of methyl 4-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-4-oxobutanoate?
methyl 4-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-4-oxobutanoate has a molecular weight of 373.43 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 23723664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).