2-(ethylamino)-4-(3,4,5-trimethylpyrazol-1-yl)butanoic acid

C12H21N3O2 — CID 63040881

IUPAC2-(ethylamino)-4-(3,4,5-trimethylpyrazol-1-yl)butanoic acid
SMILESCCNC(CCn1nc(C)c(C)c1C)C(=O)O
InChIInChI=1S/C12H21N3O2/c1-5-13-11(12(16)17)6-7-15-10(4)8(2)9(3)14-15/h11,13H,5-7H2,1-4H3,(H,16,17)
InChIKeyVPGZQUWYNLTVEU-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.26
Rot. Bonds6

About 2-(ethylamino)-4-(3,4,5-trimethylpyrazol-1-yl)butanoic acid

2-(ethylamino)-4-(3,4,5-trimethylpyrazol-1-yl)butanoic acid (PubChem CID 63040881) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-(ethylamino)-4-(3,4,5-trimethylpyrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(ethylamino)-4-(3,4,5-trimethylpyrazol-1-yl)butanoic acid
PubChem CID63040881
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-(ethylamino)-4-(3,4,5-trimethylpyrazol-1-yl)butanoic acid
SMILESCCNC(CCn1nc(C)c(C)c1C)C(=O)O
InChIInChI=1S/C12H21N3O2/c1-5-13-11(12(16)17)6-7-15-10(4)8(2)9(3)14-15/h11,13H,5-7H2,1-4H3,(H,16,17)
InChIKeyVPGZQUWYNLTVEU-UHFFFAOYSA-N
XLogP1.26
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-4-(3,4,5-trimethylpyrazol-1-yl)butanoic acid?
The IUPAC name of 2-(ethylamino)-4-(3,4,5-trimethylpyrazol-1-yl)butanoic acid (CID 63040881) is 2-(ethylamino)-4-(3,4,5-trimethylpyrazol-1-yl)butanoic acid.
What is the SMILES notation for 2-(ethylamino)-4-(3,4,5-trimethylpyrazol-1-yl)butanoic acid?
The canonical SMILES for 2-(ethylamino)-4-(3,4,5-trimethylpyrazol-1-yl)butanoic acid is CCNC(CCn1nc(C)c(C)c1C)C(=O)O.
What is the InChIKey of 2-(ethylamino)-4-(3,4,5-trimethylpyrazol-1-yl)butanoic acid?
The InChIKey is VPGZQUWYNLTVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-5-13-11(12(16)17)6-7-15-10(4)8(2)9(3)14-15/h11,13H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 2-(ethylamino)-4-(3,4,5-trimethylpyrazol-1-yl)butanoic acid?
2-(ethylamino)-4-(3,4,5-trimethylpyrazol-1-yl)butanoic acid has a molecular weight of 239.32 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-4-(3,4,5-trimethylpyrazol-1-yl)butanoic acid is sourced from PubChem (CID 63040881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).