1-[2-[(2-butoxyacetyl)amino]phenyl]pyrazole-3-carboxylic acid

C16H19N3O4 — CID 119206655

IUPAC1-[2-[(2-butoxyacetyl)amino]phenyl]pyrazole-3-carboxylic acid
SMILESCCCCOCC(=O)Nc1ccccc1-n1ccc(C(=O)O)n1
InChIInChI=1S/C16H19N3O4/c1-2-3-10-23-11-15(20)17-12-6-4-5-7-14(12)19-9-8-13(18-19)16(21)22/h4-9H,2-3,10-11H2,1H3,(H,17,20)(H,21,22)
InChIKeyKDTKZVYJAJIWNZ-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.33
Rot. Bonds8

About 1-[2-[(2-butoxyacetyl)amino]phenyl]pyrazole-3-carboxylic acid

1-[2-[(2-butoxyacetyl)amino]phenyl]pyrazole-3-carboxylic acid (PubChem CID 119206655) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 1-[2-[(2-butoxyacetyl)amino]phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-butoxyacetyl)amino]phenyl]pyrazole-3-carboxylic acid
PubChem CID119206655
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name1-[2-[(2-butoxyacetyl)amino]phenyl]pyrazole-3-carboxylic acid
SMILESCCCCOCC(=O)Nc1ccccc1-n1ccc(C(=O)O)n1
InChIInChI=1S/C16H19N3O4/c1-2-3-10-23-11-15(20)17-12-6-4-5-7-14(12)19-9-8-13(18-19)16(21)22/h4-9H,2-3,10-11H2,1H3,(H,17,20)(H,21,22)
InChIKeyKDTKZVYJAJIWNZ-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-[(2-butoxyacetyl)amino]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-[2-(hexanoylamino)phenyl]pyrazole-3-carboxylic acid
CID 119206620
1-[2-(butanoylamino)phenyl]pyrazole-3-carboxylic acid
CID 167950435
N-[2-(4-hydroxypiperidin-1-yl)phenyl]-2-pentoxyacetamide
CID 110909879
1-[2-(2-butylsulfanylpropanoylamino)phenyl]pyrazole-3-carboxylic acid
CID 119206646
1-[2-(6-acetamidohexanoylamino)phenyl]pyrazole-3-carboxylic acid
CID 119206691
1-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]phenyl]pyrazole-3-carboxylic acid
CID 119206710
1-[2-(cyclohexanecarbonylamino)phenyl]pyrazole-3-carboxylic acid
CID 119206628
1-[3-[[(2-pentoxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120630128
ethyl 1-[2-[4-(methylamino)butanoylamino]phenyl]pyrazole-3-carboxylate;hydrochloride
CID 119779887
1-[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]phenyl]pyrazole-3-carboxylic acid
CID 119206679
1-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]pyrazole-3-carboxylic acid
CID 119206644
1-[2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]phenyl]pyrazole-3-carboxylic acid
CID 119206732

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-butoxyacetyl)amino]phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-[(2-butoxyacetyl)amino]phenyl]pyrazole-3-carboxylic acid (CID 119206655) is 1-[2-[(2-butoxyacetyl)amino]phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-butoxyacetyl)amino]phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-[(2-butoxyacetyl)amino]phenyl]pyrazole-3-carboxylic acid is CCCCOCC(=O)Nc1ccccc1-n1ccc(C(=O)O)n1.
What is the InChIKey of 1-[2-[(2-butoxyacetyl)amino]phenyl]pyrazole-3-carboxylic acid?
The InChIKey is KDTKZVYJAJIWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-2-3-10-23-11-15(20)17-12-6-4-5-7-14(12)19-9-8-13(18-19)16(21)22/h4-9H,2-3,10-11H2,1H3,(H,17,20)(H,21,22).
What are the key properties of 1-[2-[(2-butoxyacetyl)amino]phenyl]pyrazole-3-carboxylic acid?
1-[2-[(2-butoxyacetyl)amino]phenyl]pyrazole-3-carboxylic acid has a molecular weight of 317.35 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-butoxyacetyl)amino]phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 119206655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).