3-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid

C11H18N4O3 — CID 62040744

IUPAC3-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid
SMILESCc1[nH]ncc1CCCNC(=O)NCCC(=O)O
InChIInChI=1S/C11H18N4O3/c1-8-9(7-14-15-8)3-2-5-12-11(18)13-6-4-10(16)17/h7H,2-6H2,1H3,(H,14,15)(H,16,17)(H2,12,13,18)
InChIKeyJTBBKBHHYJXSHK-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.42
Rot. Bonds7

About 3-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid

3-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid (PubChem CID 62040744) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid
PubChem CID62040744
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name3-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid
SMILESCc1[nH]ncc1CCCNC(=O)NCCC(=O)O
InChIInChI=1S/C11H18N4O3/c1-8-9(7-14-15-8)3-2-5-12-11(18)13-6-4-10(16)17/h7H,2-6H2,1H3,(H,14,15)(H,16,17)(H2,12,13,18)
InChIKeyJTBBKBHHYJXSHK-UHFFFAOYSA-N
XLogP0.42
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-4-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]pentanoic acid
CID 62048003
3-[methyl-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl]amino]propanoic acid
CID 62039653
3-(5-methyl-1H-pyrazol-4-yl)propanoic acid
CID 23006022
(2R)-3-hydroxy-2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid
CID 80756757
3-(tert-butylamino)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propanamide
CID 62039836
3-amino-4-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-4-oxobutanoic acid
CID 64894782
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
CID 110911683
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2H-triazole-4-carboxamide
CID 78924905
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(1H-pyrazol-5-yl)acetamide
CID 79004761
1-(4-cyanophenyl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
CID 34695025
2-cyclopentyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]acetamide
CID 62037988
2-(aminomethyl)-3-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide
CID 62038992

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid (CID 62040744) is 3-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid is Cc1[nH]ncc1CCCNC(=O)NCCC(=O)O.
What is the InChIKey of 3-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid?
The InChIKey is JTBBKBHHYJXSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-8-9(7-14-15-8)3-2-5-12-11(18)13-6-4-10(16)17/h7H,2-6H2,1H3,(H,14,15)(H,16,17)(H2,12,13,18).
What are the key properties of 3-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid?
3-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.42, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid is sourced from PubChem (CID 62040744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).