3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl-ethylamino]propanoic acid

C11H18N4O3 — CID 61202435

IUPAC3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)Nc1c(C)n[nH]c1C
InChIInChI=1S/C11H18N4O3/c1-4-15(6-5-9(16)17)11(18)12-10-7(2)13-14-8(10)3/h4-6H2,1-3H3,(H,12,18)(H,13,14)(H,16,17)
InChIKeyDOECHXHALLDOTR-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.36
Rot. Bonds5

About 3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl-ethylamino]propanoic acid

3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl-ethylamino]propanoic acid (PubChem CID 61202435) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl-ethylamino]propanoic acid
PubChem CID61202435
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)Nc1c(C)n[nH]c1C
InChIInChI=1S/C11H18N4O3/c1-4-15(6-5-9(16)17)11(18)12-10-7(2)13-14-8(10)3/h4-6H2,1-3H3,(H,12,18)(H,13,14)(H,16,17)
InChIKeyDOECHXHALLDOTR-UHFFFAOYSA-N
XLogP1.36
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl-ethylamino]propanoic acid?
The IUPAC name of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl-ethylamino]propanoic acid (CID 61202435) is 3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)Nc1c(C)n[nH]c1C.
What is the InChIKey of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl-ethylamino]propanoic acid?
The InChIKey is DOECHXHALLDOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-4-15(6-5-9(16)17)11(18)12-10-7(2)13-14-8(10)3/h4-6H2,1-3H3,(H,12,18)(H,13,14)(H,16,17).
What are the key properties of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl-ethylamino]propanoic acid?
3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl-ethylamino]propanoic acid has a molecular weight of 254.29 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl-ethylamino]propanoic acid is sourced from PubChem (CID 61202435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).