4-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]oxane-4-carboxylic acid

C18H21N3O4 — CID 72884900

IUPAC4-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]oxane-4-carboxylic acid
SMILESCc1cc(C)n(-c2ccc(C(=O)NC3(C(=O)O)CCOCC3)cc2)n1
InChIInChI=1S/C18H21N3O4/c1-12-11-13(2)21(20-12)15-5-3-14(4-6-15)16(22)19-18(17(23)24)7-9-25-10-8-18/h3-6,11H,7-10H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyJQLPZKBNWQLJJO-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.85
Rot. Bonds4

About 4-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]oxane-4-carboxylic acid

4-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]oxane-4-carboxylic acid (PubChem CID 72884900) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]oxane-4-carboxylic acid
PubChem CID72884900
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name4-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]oxane-4-carboxylic acid
SMILESCc1cc(C)n(-c2ccc(C(=O)NC3(C(=O)O)CCOCC3)cc2)n1
InChIInChI=1S/C18H21N3O4/c1-12-11-13(2)21(20-12)15-5-3-14(4-6-15)16(22)19-18(17(23)24)7-9-25-10-8-18/h3-6,11H,7-10H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyJQLPZKBNWQLJJO-UHFFFAOYSA-N
XLogP1.85
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-methyl-1-(4-methylphenyl)pyrazole-3-carbonyl]amino]oxolane-3-carboxylic acid
CID 120532707
4-[(4-hydroxy-3-methylbenzoyl)amino]oxane-4-carboxylic acid
CID 107675089
4-[(4-hydroxybenzoyl)amino]oxane-4-carboxylic acid
CID 115291748
1-[[5-methyl-1-(4-methylphenyl)pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120515048
4-[(4-bromobenzoyl)amino]oxane-4-carboxylic acid
CID 113280104
4-(3,5-dimethylpyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 2530378
4-(3,5-dimethylpyrazol-1-yl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 4162856
4-(3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)benzamide
CID 26365102
4-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]oxane-4-carboxylic acid
CID 122109146
(2S)-2-cyclopropyl-2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoic acid
CID 97337373
4-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 42906161
1-(4-methyloxan-4-yl)-3-(5-methyl-1-phenylpyrazol-3-yl)urea
CID 154737436

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]oxane-4-carboxylic acid (CID 72884900) is 4-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]oxane-4-carboxylic acid is Cc1cc(C)n(-c2ccc(C(=O)NC3(C(=O)O)CCOCC3)cc2)n1.
What is the InChIKey of 4-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]oxane-4-carboxylic acid?
The InChIKey is JQLPZKBNWQLJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12-11-13(2)21(20-12)15-5-3-14(4-6-15)16(22)19-18(17(23)24)7-9-25-10-8-18/h3-6,11H,7-10H2,1-2H3,(H,19,22)(H,23,24).
What are the key properties of 4-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]oxane-4-carboxylic acid?
4-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]oxane-4-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]oxane-4-carboxylic acid is sourced from PubChem (CID 72884900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).