4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]oxane-4-carboxylic acid

C17H19N3O4 — CID 72920386

IUPAC4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)c1cccc(Cn2cccn2)c1
InChIInChI=1S/C17H19N3O4/c21-15(19-17(16(22)23)5-9-24-10-6-17)14-4-1-3-13(11-14)12-20-8-2-7-18-20/h1-4,7-8,11H,5-6,9-10,12H2,(H,19,21)(H,22,23)
InChIKeyLEWSSCZZTKULCO-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.29
Rot. Bonds5

About 4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]oxane-4-carboxylic acid

4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]oxane-4-carboxylic acid (PubChem CID 72920386) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]oxane-4-carboxylic acid
PubChem CID72920386
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)c1cccc(Cn2cccn2)c1
InChIInChI=1S/C17H19N3O4/c21-15(19-17(16(22)23)5-9-24-10-6-17)14-4-1-3-13(11-14)12-20-8-2-7-18-20/h1-4,7-8,11H,5-6,9-10,12H2,(H,19,21)(H,22,23)
InChIKeyLEWSSCZZTKULCO-UHFFFAOYSA-N
XLogP1.29
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-phenylethyl)-3-(pyrazol-1-ylmethyl)benzamide
CID 35764030
N-[3-(pyrazol-1-ylmethyl)phenyl]morpholine-4-carboxamide
CID 34688755
N-[3-(pyrazol-1-ylmethyl)phenyl]oxane-4-carboxamide
CID 39190126
1-[(3-hydroxybenzoyl)amino]-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
CID 75400123
4-[(4-hydroxybenzoyl)amino]oxane-4-carboxylic acid
CID 115291748
N-(5-benzyl-1,3-thiazol-2-yl)-3-(pyrazol-1-ylmethyl)benzamide
CID 46971236
3-[3-(pyrazol-1-ylmethyl)phenyl]benzoic acid
CID 142326100
N-[(3R,4S)-4-(2-hydroxyethoxy)oxan-3-yl]-3-(pyrazol-1-ylmethyl)benzamide
CID 91785949
N-(2-propoxyethyl)-3-(pyrazol-1-ylmethyl)benzamide
CID 70772428
N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-(pyrazol-1-ylmethyl)benzamide
CID 97137368
N-[(3-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide
CID 724894
1-amino-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 119744676

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]oxane-4-carboxylic acid (CID 72920386) is 4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]oxane-4-carboxylic acid is O=C(NC1(C(=O)O)CCOCC1)c1cccc(Cn2cccn2)c1.
What is the InChIKey of 4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]oxane-4-carboxylic acid?
The InChIKey is LEWSSCZZTKULCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c21-15(19-17(16(22)23)5-9-24-10-6-17)14-4-1-3-13(11-14)12-20-8-2-7-18-20/h1-4,7-8,11H,5-6,9-10,12H2,(H,19,21)(H,22,23).
What are the key properties of 4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]oxane-4-carboxylic acid?
4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]oxane-4-carboxylic acid has a molecular weight of 329.36 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]oxane-4-carboxylic acid is sourced from PubChem (CID 72920386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).