4-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]oxane-4-carboxylic acid

C17H19N3O4 — CID 122109146

IUPAC4-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]oxane-4-carboxylic acid
SMILESCc1cc(C(=O)NC2(C(=O)O)CCOCC2)ccc1-n1cccn1
InChIInChI=1S/C17H19N3O4/c1-12-11-13(3-4-14(12)20-8-2-7-18-20)15(21)19-17(16(22)23)5-9-24-10-6-17/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,19,21)(H,22,23)
InChIKeyJYFMKCRLPAHJOQ-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.54
Rot. Bonds4

About 4-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]oxane-4-carboxylic acid

4-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]oxane-4-carboxylic acid (PubChem CID 122109146) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]oxane-4-carboxylic acid
PubChem CID122109146
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name4-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]oxane-4-carboxylic acid
SMILESCc1cc(C(=O)NC2(C(=O)O)CCOCC2)ccc1-n1cccn1
InChIInChI=1S/C17H19N3O4/c1-12-11-13(3-4-14(12)20-8-2-7-18-20)15(21)19-17(16(22)23)5-9-24-10-6-17/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,19,21)(H,22,23)
InChIKeyJYFMKCRLPAHJOQ-UHFFFAOYSA-N
XLogP1.54
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-hydroxy-3-methylbenzoyl)amino]oxane-4-carboxylic acid
CID 107675089
4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]oxane-4-carboxylic acid
CID 72920386
3-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]-2-(oxan-4-yl)propanoic acid
CID 122109131
1-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 119176697
[(5R)-2,9-dioxa-6-azaspiro[4.5]decan-6-yl]-(3-methyl-4-pyrazol-1-ylphenyl)methanone
CID 129347528
4-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]oxane-4-carboxylic acid
CID 72884900
(7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-(3-methyl-4-pyrazol-1-ylphenyl)methanone
CID 128861623
3-[(4-hydroxy-3-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 107674961
6-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]hexanoic acid
CID 122107628
3-fluoro-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 122108072
3-[(4-fluoro-3-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 64890379
3-[(4-bromo-3-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 113396648

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]oxane-4-carboxylic acid (CID 122109146) is 4-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]oxane-4-carboxylic acid is Cc1cc(C(=O)NC2(C(=O)O)CCOCC2)ccc1-n1cccn1.
What is the InChIKey of 4-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]oxane-4-carboxylic acid?
The InChIKey is JYFMKCRLPAHJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-12-11-13(3-4-14(12)20-8-2-7-18-20)15(21)19-17(16(22)23)5-9-24-10-6-17/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 4-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]oxane-4-carboxylic acid?
4-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]oxane-4-carboxylic acid has a molecular weight of 329.36 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]oxane-4-carboxylic acid is sourced from PubChem (CID 122109146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).