3-amino-4-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-4-oxobutanoic acid

C11H18N4O3 — CID 64894782

IUPAC3-amino-4-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-4-oxobutanoic acid
SMILESCc1[nH]ncc1CCCNC(=O)C(N)CC(=O)O
InChIInChI=1S/C11H18N4O3/c1-7-8(6-14-15-7)3-2-4-13-11(18)9(12)5-10(16)17/h6,9H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyRIAADQFEOFAHRY-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.43
Rot. Bonds7

About 3-amino-4-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-4-oxobutanoic acid

3-amino-4-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-4-oxobutanoic acid (PubChem CID 64894782) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-amino-4-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-4-oxobutanoic acid
PubChem CID64894782
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name3-amino-4-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-4-oxobutanoic acid
SMILESCc1[nH]ncc1CCCNC(=O)C(N)CC(=O)O
InChIInChI=1S/C11H18N4O3/c1-7-8(6-14-15-7)3-2-4-13-11(18)9(12)5-10(16)17/h6,9H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyRIAADQFEOFAHRY-UHFFFAOYSA-N
XLogP-0.43
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-methoxy-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide
CID 55080724
3-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid
CID 62040744
2-(aminomethyl)-3-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide
CID 62038992
(2R)-3-hydroxy-2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid
CID 80756757
3-[methyl-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl]amino]propanoic acid
CID 62039653
2-cyano-3-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide
CID 62040285
2-[2-(aminomethyl)phenyl]-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]acetamide
CID 81312582
2-(2-aminophenyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]acetamide
CID 62040874
2-cyano-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-phenylacetamide
CID 62878662
2-amino-3-(5-methyl-1H-pyrazol-4-yl)propanoic acid
CID 62961134
4-methyl-4-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]pentanoic acid
CID 62048003
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(1H-pyrazol-5-yl)acetamide
CID 79004761

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-4-oxobutanoic acid (CID 64894782) is 3-amino-4-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-4-oxobutanoic acid is Cc1[nH]ncc1CCCNC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-4-oxobutanoic acid?
The InChIKey is RIAADQFEOFAHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-7-8(6-14-15-7)3-2-4-13-11(18)9(12)5-10(16)17/h6,9H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17).
What are the key properties of 3-amino-4-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-4-oxobutanoic acid?
3-amino-4-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-4-oxobutanoic acid has a molecular weight of 254.29 g/mol, XLogP of -0.43, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 64894782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).