4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid

C10H16N4O3 — CID 54982231

IUPAC4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid
SMILESCc1[nH]ncc1CNC(=O)NCCCC(=O)O
InChIInChI=1S/C10H16N4O3/c1-7-8(6-13-14-7)5-12-10(17)11-4-2-3-9(15)16/h6H,2-5H2,1H3,(H,13,14)(H,15,16)(H2,11,12,17)
InChIKeyAKHQNQINCJLUME-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.38
Rot. Bonds6

About 4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid

4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid (PubChem CID 54982231) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid
PubChem CID54982231
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid
SMILESCc1[nH]ncc1CNC(=O)NCCCC(=O)O
InChIInChI=1S/C10H16N4O3/c1-7-8(6-13-14-7)5-12-10(17)11-4-2-3-9(15)16/h6H,2-5H2,1H3,(H,13,14)(H,15,16)(H2,11,12,17)
InChIKeyAKHQNQINCJLUME-UHFFFAOYSA-N
XLogP0.38
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.38
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

N',N'-diethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanediamide
CID 75425496
2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266735
3,3,3-trifluoro-2-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]propanoic acid
CID 79801201
4-[[1-Methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]butanoic acid
CID 122007449
(5-methyl-1H-pyrazol-4-yl)methylcarbamic acid
CID 123706957
3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoic acid
CID 43663733
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-ylamino)butanamide
CID 54896623
2-(carbamoylamino)-3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide
CID 54896710
2-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid
CID 54896845
2,2-diethyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxobutanoic acid
CID 54896891
6-[(5-methyl-1H-pyrazol-4-yl)methylamino]-6-oxohexanoic acid
CID 54896892
ethyl 2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]acetate
CID 54948839

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid (CID 54982231) is 4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid is Cc1[nH]ncc1CNC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is AKHQNQINCJLUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-7-8(6-13-14-7)5-12-10(17)11-4-2-3-9(15)16/h6H,2-5H2,1H3,(H,13,14)(H,15,16)(H2,11,12,17).
What are the key properties of 4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid?
4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.38, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 54982231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).