4-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid

C17H22BrN3O2 — CID 122127105

IUPAC4-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid
SMILESCc1nn(-c2ccc(Br)cc2)cc1CNCCC(C)(C)C(=O)O
InChIInChI=1S/C17H22BrN3O2/c1-12-13(10-19-9-8-17(2,3)16(22)23)11-21(20-12)15-6-4-14(18)5-7-15/h4-7,11,19H,8-10H2,1-3H3,(H,22,23)
InChIKeyKLUVWSLOLKGHNF-UHFFFAOYSA-N
MW380.29 g/mol
LogP3.53
Rot. Bonds7

About 4-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid

4-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid (PubChem CID 122127105) has the molecular formula C17H22BrN3O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is 4-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid
PubChem CID122127105
Molecular FormulaC17H22BrN3O2
Molecular Weight380.29 g/mol
Exact Mass379.09
IUPAC Name4-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid
SMILESCc1nn(-c2ccc(Br)cc2)cc1CNCCC(C)(C)C(=O)O
InChIInChI=1S/C17H22BrN3O2/c1-12-13(10-19-9-8-17(2,3)16(22)23)11-21(20-12)15-6-4-14(18)5-7-15/h4-7,11,19H,8-10H2,1-3H3,(H,22,23)
InChIKeyKLUVWSLOLKGHNF-UHFFFAOYSA-N
XLogP3.53
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 53.53
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-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid (CID 122127105) is 4-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid is Cc1nn(-c2ccc(Br)cc2)cc1CNCCC(C)(C)C(=O)O.
What is the InChIKey of 4-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is KLUVWSLOLKGHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2/c1-12-13(10-19-9-8-17(2,3)16(22)23)11-21(20-12)15-6-4-14(18)5-7-15/h4-7,11,19H,8-10H2,1-3H3,(H,22,23).
What are the key properties of 4-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid?
4-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid has a molecular weight of 380.29 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122127105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).