1-[3-[(4-methoxybutanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid

C16H19N3O4 — CID 120629976

IUPAC1-[3-[(4-methoxybutanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
SMILESCOCCCC(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1
InChIInChI=1S/C16H19N3O4/c1-23-9-3-6-15(20)17-11-12-4-2-5-13(10-12)19-8-7-14(18-19)16(21)22/h2,4-5,7-8,10H,3,6,9,11H2,1H3,(H,17,20)(H,21,22)
InChIKeyLOSNXAAFMUFHIR-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.61
Rot. Bonds8

About 1-[3-[(4-methoxybutanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid

1-[3-[(4-methoxybutanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid (PubChem CID 120629976) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 1-[3-[(4-methoxybutanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(4-methoxybutanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
PubChem CID120629976
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name1-[3-[(4-methoxybutanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
SMILESCOCCCC(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1
InChIInChI=1S/C16H19N3O4/c1-23-9-3-6-15(20)17-11-12-4-2-5-13(10-12)19-8-7-14(18-19)16(21)22/h2,4-5,7-8,10H,3,6,9,11H2,1H3,(H,17,20)(H,21,22)
InChIKeyLOSNXAAFMUFHIR-UHFFFAOYSA-N
XLogP1.61
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-[(4-methoxybutanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[[3-(4-methylpentan-2-yloxy)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629288
1-[3-[(3-butylsulfanylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629957
1-[3-[[(2-pentoxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120630128
1-[3-[(3-ethylpentanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629691
1-[3-[[(2-tert-butylsulfonylacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629364
1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629562
1-[3-[[(2-cyclopentyloxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629445
1-[3-[[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120630057
1-[3-[[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629373
1-[3-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629527
1-[3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120630002
1-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629644

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methoxybutanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[(4-methoxybutanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid (CID 120629976) is 1-[3-[(4-methoxybutanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[(4-methoxybutanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[(4-methoxybutanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid is COCCCC(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1.
What is the InChIKey of 1-[3-[(4-methoxybutanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid?
The InChIKey is LOSNXAAFMUFHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-23-9-3-6-15(20)17-11-12-4-2-5-13(10-12)19-8-7-14(18-19)16(21)22/h2,4-5,7-8,10H,3,6,9,11H2,1H3,(H,17,20)(H,21,22).
What are the key properties of 1-[3-[(4-methoxybutanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid?
1-[3-[(4-methoxybutanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid has a molecular weight of 317.35 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methoxybutanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 120629976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).