4-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-4-oxobutanoic acid

C14H18F3N3O3 — CID 17378994

IUPAC4-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C14H18F3N3O3/c15-14(16,17)11-8-10(9-2-3-9)20(19-11)7-1-6-18-12(21)4-5-13(22)23/h8-9H,1-7H2,(H,18,21)(H,22,23)
InChIKeyJXSZMMXEICKDTA-UHFFFAOYSA-N
MW333.31 g/mol
LogP2.15
Rot. Bonds8

About 4-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-4-oxobutanoic acid

4-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-4-oxobutanoic acid (PubChem CID 17378994) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is 4-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-4-oxobutanoic acid
PubChem CID17378994
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Name4-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C14H18F3N3O3/c15-14(16,17)11-8-10(9-2-3-9)20(19-11)7-1-6-18-12(21)4-5-13(22)23/h8-9H,1-7H2,(H,18,21)(H,22,23)
InChIKeyJXSZMMXEICKDTA-UHFFFAOYSA-N
XLogP2.15
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-4-oxobutanoic acid (CID 17378994) is 4-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of 4-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-4-oxobutanoic acid?
The InChIKey is JXSZMMXEICKDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c15-14(16,17)11-8-10(9-2-3-9)20(19-11)7-1-6-18-12(21)4-5-13(22)23/h8-9H,1-7H2,(H,18,21)(H,22,23).
What are the key properties of 4-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-4-oxobutanoic acid?
4-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-4-oxobutanoic acid has a molecular weight of 333.31 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 17378994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).