3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]butanoic acid

C13H23N3O2 — CID 166224576

IUPAC3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]butanoic acid
SMILESCC(CC(=O)O)NCc1cn(C)nc1C(C)(C)C
InChIInChI=1S/C13H23N3O2/c1-9(6-11(17)18)14-7-10-8-16(5)15-12(10)13(2,3)4/h8-9,14H,6-7H2,1-5H3,(H,17,18)
InChIKeyBXRQNDPQLLOMRI-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.67
Rot. Bonds5

About 3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]butanoic acid

3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]butanoic acid (PubChem CID 166224576) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]butanoic acid
PubChem CID166224576
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]butanoic acid
SMILESCC(CC(=O)O)NCc1cn(C)nc1C(C)(C)C
InChIInChI=1S/C13H23N3O2/c1-9(6-11(17)18)14-7-10-8-16(5)15-12(10)13(2,3)4/h8-9,14H,6-7H2,1-5H3,(H,17,18)
InChIKeyBXRQNDPQLLOMRI-UHFFFAOYSA-N
XLogP1.67
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-5-methylhexan-2-amine
CID 83085723
2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-3-methylbutanamide
CID 106344336
2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol
CID 83088814
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]heptan-2-amine
CID 83086754
4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-5-phenylpentanoic acid
CID 122046059
2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]butan-1-ol
CID 83086959
3-(3-tert-butyl-1-methylpyrazol-4-yl)-3-(methylamino)propanoic acid
CID 83095088
methyl 2-amino-3-(3-tert-butyl-1-methylpyrazol-4-yl)propanoate
CID 83088788
2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-N-propylacetamide
CID 83082371
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-phenylpropan-1-amine
CID 83090335
4-amino-3-(3-tert-butyl-1-methylpyrazol-4-yl)-4-methylpentanoic acid
CID 83094443
(1R)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 83090494

Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]butanoic acid?
The IUPAC name of 3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]butanoic acid (CID 166224576) is 3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]butanoic acid.
What is the SMILES notation for 3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]butanoic acid?
The canonical SMILES for 3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]butanoic acid is CC(CC(=O)O)NCc1cn(C)nc1C(C)(C)C.
What is the InChIKey of 3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]butanoic acid?
The InChIKey is BXRQNDPQLLOMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-9(6-11(17)18)14-7-10-8-16(5)15-12(10)13(2,3)4/h8-9,14H,6-7H2,1-5H3,(H,17,18).
What are the key properties of 3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]butanoic acid?
3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]butanoic acid has a molecular weight of 253.35 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]butanoic acid is sourced from PubChem (CID 166224576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).