4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid

C16H20FN3O2 — CID 122126874

IUPAC4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1cn[nH]c1-c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C16H20FN3O2/c1-16(2,15(21)22)7-8-18-9-12-10-19-20-14(12)11-3-5-13(17)6-4-11/h3-6,10,18H,7-9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyLDIIIHKYSHYGEB-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.81
Rot. Bonds7

About 4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid

4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid (PubChem CID 122126874) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is 4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid
PubChem CID122126874
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Name4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1cn[nH]c1-c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C16H20FN3O2/c1-16(2,15(21)22)7-8-18-9-12-10-19-20-14(12)11-3-5-13(17)6-4-11/h3-6,10,18H,7-9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyLDIIIHKYSHYGEB-UHFFFAOYSA-N
XLogP2.81
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid (CID 122126874) is 4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid is CC(C)(CCNCc1cn[nH]c1-c1ccc(F)cc1)C(=O)O.
What is the InChIKey of 4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is LDIIIHKYSHYGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-16(2,15(21)22)7-8-18-9-12-10-19-20-14(12)11-3-5-13(17)6-4-11/h3-6,10,18H,7-9H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid?
4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid has a molecular weight of 305.35 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122126874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).