3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C17H20FN3O4 — CID 170880553

IUPAC3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cn[nH]c1-c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C17H20FN3O4/c1-17(2,3)25-16(24)20-13(15(22)23)8-11-9-19-21-14(11)10-4-6-12(18)7-5-10/h4-7,9,13H,8H2,1-3H3,(H,19,21)(H,20,24)(H,22,23)
InChIKeyXQTZYYKDAWBMSQ-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.74
Rot. Bonds5

About 3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170880553) has the molecular formula C17H20FN3O4 and a molecular weight of 349.36 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170880553
Molecular FormulaC17H20FN3O4
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cn[nH]c1-c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C17H20FN3O4/c1-17(2,3)25-16(24)20-13(15(22)23)8-11-9-19-21-14(11)10-4-6-12(18)7-5-10/h4-7,9,13H,8H2,1-3H3,(H,19,21)(H,20,24)(H,22,23)
InChIKeyXQTZYYKDAWBMSQ-UHFFFAOYSA-N
XLogP2.74
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881636
(2R)-3-(4-fluoro-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 56971780
(2S)-3-(5-fluoro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68781159
3-(6-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23340088
2-(4-fluorophenyl)acetamide;(2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67564246
(2S)-3-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54759073
(2R)-3-(4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58736947
(2S)-3-[4-(2,4-difluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172915570
(2S)-3-(2-fluoro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71445700
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 162237928
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170880553) is 3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1cn[nH]c1-c1ccc(F)cc1)C(=O)O.
What is the InChIKey of 3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is XQTZYYKDAWBMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4/c1-17(2,3)25-16(24)20-13(15(22)23)8-11-9-19-21-14(11)10-4-6-12(18)7-5-10/h4-7,9,13H,8H2,1-3H3,(H,19,21)(H,20,24)(H,22,23).
What are the key properties of 3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 349.36 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170880553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).