3-[tert-butyl-[(3-ethyl-1-methylpyrazol-4-yl)methyl]amino]propanoic acid

C14H25N3O2 — CID 112671401

IUPAC3-[tert-butyl-[(3-ethyl-1-methylpyrazol-4-yl)methyl]amino]propanoic acid
SMILESCCc1nn(C)cc1CN(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C14H25N3O2/c1-6-12-11(9-16(5)15-12)10-17(14(2,3)4)8-7-13(18)19/h9H,6-8,10H2,1-5H3,(H,18,19)
InChIKeyXIEWFSSQDWFPNO-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.06
Rot. Bonds6

About 3-[tert-butyl-[(3-ethyl-1-methylpyrazol-4-yl)methyl]amino]propanoic acid

3-[tert-butyl-[(3-ethyl-1-methylpyrazol-4-yl)methyl]amino]propanoic acid (PubChem CID 112671401) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-[tert-butyl-[(3-ethyl-1-methylpyrazol-4-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[(3-ethyl-1-methylpyrazol-4-yl)methyl]amino]propanoic acid
PubChem CID112671401
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name3-[tert-butyl-[(3-ethyl-1-methylpyrazol-4-yl)methyl]amino]propanoic acid
SMILESCCc1nn(C)cc1CN(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C14H25N3O2/c1-6-12-11(9-16(5)15-12)10-17(14(2,3)4)8-7-13(18)19/h9H,6-8,10H2,1-5H3,(H,18,19)
InChIKeyXIEWFSSQDWFPNO-UHFFFAOYSA-N
XLogP2.06
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl-[(3-ethyl-1-methylpyrazol-4-yl)methyl]amino]-2-methylpropanoic acid
CID 112671409
2-[(3-ethyl-1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 112671444
5-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-5-oxopentanoic acid
CID 112668369
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-hydroxy-2-methylpropanamide
CID 103430361
3-[tert-butyl-[(1-ethylpyrazol-4-yl)methyl]amino]propanoic acid
CID 62125700
5-(3-ethyl-1-methylpyrazol-4-yl)-4-formamidopentanoic acid
CID 112671131
3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,1-dimethylurea
CID 115887051
tert-butyl 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-4-oxobutanoate
CID 106707672
5-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 115990370
3-[tert-butyl-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino]propanoic acid
CID 60833823
3-[tert-butyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanoic acid
CID 64784799
3-[(3-ethyl-1-methylpyrazol-4-yl)sulfamoyl-methylamino]propanoic acid
CID 107462282

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[(3-ethyl-1-methylpyrazol-4-yl)methyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[(3-ethyl-1-methylpyrazol-4-yl)methyl]amino]propanoic acid (CID 112671401) is 3-[tert-butyl-[(3-ethyl-1-methylpyrazol-4-yl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[(3-ethyl-1-methylpyrazol-4-yl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[(3-ethyl-1-methylpyrazol-4-yl)methyl]amino]propanoic acid is CCc1nn(C)cc1CN(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl-[(3-ethyl-1-methylpyrazol-4-yl)methyl]amino]propanoic acid?
The InChIKey is XIEWFSSQDWFPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-6-12-11(9-16(5)15-12)10-17(14(2,3)4)8-7-13(18)19/h9H,6-8,10H2,1-5H3,(H,18,19).
What are the key properties of 3-[tert-butyl-[(3-ethyl-1-methylpyrazol-4-yl)methyl]amino]propanoic acid?
3-[tert-butyl-[(3-ethyl-1-methylpyrazol-4-yl)methyl]amino]propanoic acid has a molecular weight of 267.37 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[(3-ethyl-1-methylpyrazol-4-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 112671401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).