1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid

C15H16N2O4 — CID 82361886

IUPAC1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
SMILESCOC(=O)c1cccc(-n2nc(C(=O)O)cc2C(C)C)c1
InChIInChI=1S/C15H16N2O4/c1-9(2)13-8-12(14(18)19)16-17(13)11-6-4-5-10(7-11)15(20)21-3/h4-9H,1-3H3,(H,18,19)
InChIKeyLOCNHIGQJRUJOR-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.48
Rot. Bonds4

About 1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid

1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid (PubChem CID 82361886) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
PubChem CID82361886
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
SMILESCOC(=O)c1cccc(-n2nc(C(=O)O)cc2C(C)C)c1
InChIInChI=1S/C15H16N2O4/c1-9(2)13-8-12(14(18)19)16-17(13)11-6-4-5-10(7-11)15(20)21-3/h4-9H,1-3H3,(H,18,19)
InChIKeyLOCNHIGQJRUJOR-UHFFFAOYSA-N
XLogP2.48
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 82361289
methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 50888948
1-(3-methoxyphenyl)-5-pentan-3-ylpyrazole-3-carboxylic acid
CID 82361913
1-(4-methoxycarbonylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82361682
methyl 3-(3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate
CID 82586815
methyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760298
methyl 3-(4,5-dimethylimidazol-1-yl)benzoate
CID 71378704
1-(3-methoxycarbonylphenyl)-5-pentan-3-yltriazole-4-carboxylic acid
CID 94940279
1-(3-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 18613364
1-(2-fluorophenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
CID 60725596
methyl 3-(3,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)benzoate
CID 82585693
methyl 3-(4-methylimidazol-1-yl)benzoate
CID 22224935

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid (CID 82361886) is 1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid is COC(=O)c1cccc(-n2nc(C(=O)O)cc2C(C)C)c1.
What is the InChIKey of 1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid?
The InChIKey is LOCNHIGQJRUJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-9(2)13-8-12(14(18)19)16-17(13)11-6-4-5-10(7-11)15(20)21-3/h4-9H,1-3H3,(H,18,19).
What are the key properties of 1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid?
1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 82361886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).