2-[1-(1H-pyrazol-4-yl)ethylamino]butanoic acid

C9H15N3O2 — CID 106209589

IUPAC2-[1-(1H-pyrazol-4-yl)ethylamino]butanoic acid
SMILESCCC(NC(C)c1cn[nH]c1)C(=O)O
InChIInChI=1S/C9H15N3O2/c1-3-8(9(13)14)12-6(2)7-4-10-11-5-7/h4-6,8,12H,3H2,1-2H3,(H,10,11)(H,13,14)
InChIKeyNBVIENBGFTXBAU-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.92
Rot. Bonds5

About 2-[1-(1H-pyrazol-4-yl)ethylamino]butanoic acid

2-[1-(1H-pyrazol-4-yl)ethylamino]butanoic acid (PubChem CID 106209589) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 2-[1-(1H-pyrazol-4-yl)ethylamino]butanoic acid.

Molecular Properties

Compound Name2-[1-(1H-pyrazol-4-yl)ethylamino]butanoic acid
PubChem CID106209589
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name2-[1-(1H-pyrazol-4-yl)ethylamino]butanoic acid
SMILESCCC(NC(C)c1cn[nH]c1)C(=O)O
InChIInChI=1S/C9H15N3O2/c1-3-8(9(13)14)12-6(2)7-4-10-11-5-7/h4-6,8,12H,3H2,1-2H3,(H,10,11)(H,13,14)
InChIKeyNBVIENBGFTXBAU-UHFFFAOYSA-N
XLogP0.92
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-pyrazol-4-yl)ethylamino]butanoic acid?
The IUPAC name of 2-[1-(1H-pyrazol-4-yl)ethylamino]butanoic acid (CID 106209589) is 2-[1-(1H-pyrazol-4-yl)ethylamino]butanoic acid.
What is the SMILES notation for 2-[1-(1H-pyrazol-4-yl)ethylamino]butanoic acid?
The canonical SMILES for 2-[1-(1H-pyrazol-4-yl)ethylamino]butanoic acid is CCC(NC(C)c1cn[nH]c1)C(=O)O.
What is the InChIKey of 2-[1-(1H-pyrazol-4-yl)ethylamino]butanoic acid?
The InChIKey is NBVIENBGFTXBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-3-8(9(13)14)12-6(2)7-4-10-11-5-7/h4-6,8,12H,3H2,1-2H3,(H,10,11)(H,13,14).
What are the key properties of 2-[1-(1H-pyrazol-4-yl)ethylamino]butanoic acid?
2-[1-(1H-pyrazol-4-yl)ethylamino]butanoic acid has a molecular weight of 197.24 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-pyrazol-4-yl)ethylamino]butanoic acid is sourced from PubChem (CID 106209589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).