1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid

C15H16N2O4 — CID 82361289

IUPAC1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
SMILESCOC(=O)c1cccc(-n2ncc(C(=O)O)c2C(C)C)c1
InChIInChI=1S/C15H16N2O4/c1-9(2)13-12(14(18)19)8-16-17(13)11-6-4-5-10(7-11)15(20)21-3/h4-9H,1-3H3,(H,18,19)
InChIKeyWQZWSLKZIUERLR-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.48
Rot. Bonds4

About 1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid

1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid (PubChem CID 82361289) 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-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
PubChem CID82361289
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
SMILESCOC(=O)c1cccc(-n2ncc(C(=O)O)c2C(C)C)c1
InChIInChI=1S/C15H16N2O4/c1-9(2)13-12(14(18)19)8-16-17(13)11-6-4-5-10(7-11)15(20)21-3/h4-9H,1-3H3,(H,18,19)
InChIKeyWQZWSLKZIUERLR-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-3-carboxylic acid
CID 82361886
5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole-4-carboxylic acid
CID 114797921
5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylic acid
CID 97046748
1-(3-chlorophenyl)-N-methoxy-5-propan-2-ylpyrazole-4-carboxamide
CID 30838865
1-(3-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 18613364
1-(3-chloro-4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 28606324
1-(3-methoxycarbonylphenyl)-5-pentan-3-yltriazole-4-carboxylic acid
CID 94940279
1-(3-acetylphenyl)-5-aminopyrazole-4-carboxylic acid
CID 82365360
N-(3-benzamido-2-methylphenyl)-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 55898914
5-(1-methoxyethyl)-1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 169213392
methyl 2-[[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]acetate
CID 52570392
5-propan-2-yl-1-(3-propan-2-yloxycarbonylphenyl)triazole-4-carboxylic acid
CID 94940254

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid (CID 82361289) is 1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid is COC(=O)c1cccc(-n2ncc(C(=O)O)c2C(C)C)c1.
What is the InChIKey of 1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid?
The InChIKey is WQZWSLKZIUERLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-9(2)13-12(14(18)19)8-16-17(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-4-carboxylic acid?
1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-4-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-4-carboxylic acid is sourced from PubChem (CID 82361289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).