methyl 3-(4-fluorophenyl)-3-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate

C21H22FN3O3 — CID 55995816

IUPACmethyl 3-(4-fluorophenyl)-3-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(N2CCC(C)=N2)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O3/c1-14-11-12-25(24-14)18-9-5-16(6-10-18)21(27)23-19(13-20(26)28-2)15-3-7-17(22)8-4-15/h3-10,19H,11-13H2,1-2H3,(H,23,27)
InChIKeyBGNBWBPGYOXJQG-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.45
Rot. Bonds6

About methyl 3-(4-fluorophenyl)-3-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate

methyl 3-(4-fluorophenyl)-3-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate (PubChem CID 55995816) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-3-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-3-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate
PubChem CID55995816
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Namemethyl 3-(4-fluorophenyl)-3-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(N2CCC(C)=N2)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O3/c1-14-11-12-25(24-14)18-9-5-16(6-10-18)21(27)23-19(13-20(26)28-2)15-3-7-17(22)8-4-15/h3-10,19H,11-13H2,1-2H3,(H,23,27)
InChIKeyBGNBWBPGYOXJQG-UHFFFAOYSA-N
XLogP3.45
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-3-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate?
The IUPAC name of methyl 3-(4-fluorophenyl)-3-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate (CID 55995816) is methyl 3-(4-fluorophenyl)-3-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-3-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-3-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate is COC(=O)CC(NC(=O)c1ccc(N2CCC(C)=N2)cc1)c1ccc(F)cc1.
What is the InChIKey of methyl 3-(4-fluorophenyl)-3-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate?
The InChIKey is BGNBWBPGYOXJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-14-11-12-25(24-14)18-9-5-16(6-10-18)21(27)23-19(13-20(26)28-2)15-3-7-17(22)8-4-15/h3-10,19H,11-13H2,1-2H3,(H,23,27).
What are the key properties of methyl 3-(4-fluorophenyl)-3-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate?
methyl 3-(4-fluorophenyl)-3-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate has a molecular weight of 383.42 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-3-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate is sourced from PubChem (CID 55995816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).