4-[(1-methyl-3-phenylpyrazol-4-yl)methylcarbamoylamino]butanoic acid

C16H20N4O3 — CID 122009577

IUPAC4-[(1-methyl-3-phenylpyrazol-4-yl)methylcarbamoylamino]butanoic acid
SMILESCn1cc(CNC(=O)NCCCC(=O)O)c(-c2ccccc2)n1
InChIInChI=1S/C16H20N4O3/c1-20-11-13(15(19-20)12-6-3-2-4-7-12)10-18-16(23)17-9-5-8-14(21)22/h2-4,6-7,11H,5,8-10H2,1H3,(H,21,22)(H2,17,18,23)
InChIKeyOBJLKEJTMCEYKH-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.75
Rot. Bonds7

About 4-[(1-methyl-3-phenylpyrazol-4-yl)methylcarbamoylamino]butanoic acid

4-[(1-methyl-3-phenylpyrazol-4-yl)methylcarbamoylamino]butanoic acid (PubChem CID 122009577) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[(1-methyl-3-phenylpyrazol-4-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1-methyl-3-phenylpyrazol-4-yl)methylcarbamoylamino]butanoic acid
PubChem CID122009577
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name4-[(1-methyl-3-phenylpyrazol-4-yl)methylcarbamoylamino]butanoic acid
SMILESCn1cc(CNC(=O)NCCCC(=O)O)c(-c2ccccc2)n1
InChIInChI=1S/C16H20N4O3/c1-20-11-13(15(19-20)12-6-3-2-4-7-12)10-18-16(23)17-9-5-8-14(21)22/h2-4,6-7,11H,5,8-10H2,1H3,(H,21,22)(H2,17,18,23)
InChIKeyOBJLKEJTMCEYKH-UHFFFAOYSA-N
XLogP1.75
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3-(2-pyridin-2-ylethyl)urea
CID 75501790
4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]butanoic acid
CID 122007449
4-[(2-methylphenyl)methylcarbamoylamino]butanoic acid
CID 28511327
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]urea
CID 78832409
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[(1-methyl-3-phenylpyrazol-4-yl)methyl]urea
CID 75519712
1-cyclobutyl-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 136564835
N-cyclopropyl-3-(1-methyl-3-phenylpyrazol-4-yl)propanamide
CID 53033035
(2R)-2-(4-fluorophenyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]butanamide
CID 99716294
6-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]pyridazine-3-carboxamide
CID 133449091
4-[(1,3-dimethylpyrazol-4-yl)methylamino]butanoic acid
CID 83088801
4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid
CID 55205773
N-benzyl-3-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]propanamide
CID 53033046

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-3-phenylpyrazol-4-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[(1-methyl-3-phenylpyrazol-4-yl)methylcarbamoylamino]butanoic acid (CID 122009577) is 4-[(1-methyl-3-phenylpyrazol-4-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(1-methyl-3-phenylpyrazol-4-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[(1-methyl-3-phenylpyrazol-4-yl)methylcarbamoylamino]butanoic acid is Cn1cc(CNC(=O)NCCCC(=O)O)c(-c2ccccc2)n1.
What is the InChIKey of 4-[(1-methyl-3-phenylpyrazol-4-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is OBJLKEJTMCEYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-20-11-13(15(19-20)12-6-3-2-4-7-12)10-18-16(23)17-9-5-8-14(21)22/h2-4,6-7,11H,5,8-10H2,1H3,(H,21,22)(H2,17,18,23).
What are the key properties of 4-[(1-methyl-3-phenylpyrazol-4-yl)methylcarbamoylamino]butanoic acid?
4-[(1-methyl-3-phenylpyrazol-4-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 316.36 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-3-phenylpyrazol-4-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122009577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).