4-[(1-ethylpyrazole-4-carbonyl)-methylamino]butanoic acid

C11H17N3O3 — CID 119173115

IUPAC4-[(1-ethylpyrazole-4-carbonyl)-methylamino]butanoic acid
SMILESCCn1cc(C(=O)N(C)CCCC(=O)O)cn1
InChIInChI=1S/C11H17N3O3/c1-3-14-8-9(7-12-14)11(17)13(2)6-4-5-10(15)16/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyOHFBUQGUKMMORC-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.84
Rot. Bonds6

About 4-[(1-ethylpyrazole-4-carbonyl)-methylamino]butanoic acid

4-[(1-ethylpyrazole-4-carbonyl)-methylamino]butanoic acid (PubChem CID 119173115) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-[(1-ethylpyrazole-4-carbonyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1-ethylpyrazole-4-carbonyl)-methylamino]butanoic acid
PubChem CID119173115
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name4-[(1-ethylpyrazole-4-carbonyl)-methylamino]butanoic acid
SMILESCCn1cc(C(=O)N(C)CCCC(=O)O)cn1
InChIInChI=1S/C11H17N3O3/c1-3-14-8-9(7-12-14)11(17)13(2)6-4-5-10(15)16/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyOHFBUQGUKMMORC-UHFFFAOYSA-N
XLogP0.84
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpyrazole-4-carbonyl)-methylamino]butanoic acid?
The IUPAC name of 4-[(1-ethylpyrazole-4-carbonyl)-methylamino]butanoic acid (CID 119173115) is 4-[(1-ethylpyrazole-4-carbonyl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(1-ethylpyrazole-4-carbonyl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(1-ethylpyrazole-4-carbonyl)-methylamino]butanoic acid is CCn1cc(C(=O)N(C)CCCC(=O)O)cn1.
What is the InChIKey of 4-[(1-ethylpyrazole-4-carbonyl)-methylamino]butanoic acid?
The InChIKey is OHFBUQGUKMMORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-3-14-8-9(7-12-14)11(17)13(2)6-4-5-10(15)16/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 4-[(1-ethylpyrazole-4-carbonyl)-methylamino]butanoic acid?
4-[(1-ethylpyrazole-4-carbonyl)-methylamino]butanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrazole-4-carbonyl)-methylamino]butanoic acid is sourced from PubChem (CID 119173115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).