1-(2,6-dimethylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid

C16H18N2O3 — CID 82361456

IUPAC1-(2,6-dimethylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid
SMILESCc1cccc(C)c1-n1ncc(C(=O)O)c1C1CCCO1
InChIInChI=1S/C16H18N2O3/c1-10-5-3-6-11(2)14(10)18-15(13-7-4-8-21-13)12(9-17-18)16(19)20/h3,5-6,9,13H,4,7-8H2,1-2H3,(H,19,20)
InChIKeyLJNPUCPRVJXMBZ-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.04
Rot. Bonds3

About 1-(2,6-dimethylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid

1-(2,6-dimethylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid (PubChem CID 82361456) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid
PubChem CID82361456
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-(2,6-dimethylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid
SMILESCc1cccc(C)c1-n1ncc(C(=O)O)c1C1CCCO1
InChIInChI=1S/C16H18N2O3/c1-10-5-3-6-11(2)14(10)18-15(13-7-4-8-21-13)12(9-17-18)16(19)20/h3,5-6,9,13H,4,7-8H2,1-2H3,(H,19,20)
InChIKeyLJNPUCPRVJXMBZ-UHFFFAOYSA-N
XLogP3.04
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid
CID 82361459
1-(4-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid
CID 82361466
1-(3-fluorophenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid
CID 82361451
5-cyclopropyl-1-[3-[3-(oxolan-2-yl)phenyl]phenyl]pyrazole-4-carboxylic acid
CID 126754536
5-cyclohexyl-1-(2-methylphenyl)pyrazole-4-carboxylic acid
CID 82361439
1-(2,3-dimethylphenyl)-5-(oxolan-2-yl)pyrazole-3-carboxylic acid
CID 82361985
tert-butyl 4-[1-(2,6-dimethylphenyl)-4-(morpholine-4-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281499
1-(3-methylphenyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid
CID 82201222
5-butyl-1-(2,6-dimethylphenyl)pyrazole-4-carboxylic acid
CID 82361240
5-(oxolan-2-ylmethylamino)-1-phenylpyrazole-4-carboxylic acid
CID 141299942
5-cyclohexyl-1-(3-methylphenyl)pyrazole-4-carboxylic acid
CID 82361438
4-methyl-2-(oxan-2-yl)pyrimidine-5-carboxylic acid
CID 165448964

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(2,6-dimethylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid (CID 82361456) is 1-(2,6-dimethylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2,6-dimethylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid is Cc1cccc(C)c1-n1ncc(C(=O)O)c1C1CCCO1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid?
The InChIKey is LJNPUCPRVJXMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10-5-3-6-11(2)14(10)18-15(13-7-4-8-21-13)12(9-17-18)16(19)20/h3,5-6,9,13H,4,7-8H2,1-2H3,(H,19,20).
What are the key properties of 1-(2,6-dimethylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid?
1-(2,6-dimethylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 82361456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).