1-(4-carbamoylphenyl)-5-ethylpyrazole-4-carboxylic acid

C13H13N3O3 — CID 82361138

IUPAC1-(4-carbamoylphenyl)-5-ethylpyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)cnn1-c1ccc(C(N)=O)cc1
InChIInChI=1S/C13H13N3O3/c1-2-11-10(13(18)19)7-15-16(11)9-5-3-8(4-6-9)12(14)17/h3-7H,2H2,1H3,(H2,14,17)(H,18,19)
InChIKeyXCEQXKQHCJCQJZ-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.23
Rot. Bonds4

About 1-(4-carbamoylphenyl)-5-ethylpyrazole-4-carboxylic acid

1-(4-carbamoylphenyl)-5-ethylpyrazole-4-carboxylic acid (PubChem CID 82361138) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 1-(4-carbamoylphenyl)-5-ethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-carbamoylphenyl)-5-ethylpyrazole-4-carboxylic acid
PubChem CID82361138
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name1-(4-carbamoylphenyl)-5-ethylpyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)cnn1-c1ccc(C(N)=O)cc1
InChIInChI=1S/C13H13N3O3/c1-2-11-10(13(18)19)7-15-16(11)9-5-3-8(4-6-9)12(14)17/h3-7H,2H2,1H3,(H2,14,17)(H,18,19)
InChIKeyXCEQXKQHCJCQJZ-UHFFFAOYSA-N
XLogP1.23
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-aminophenyl)-5-ethylpyrazole-4-carboxamide
CID 39869839
ethyl 5-amino-1-(4-carbamoylphenyl)pyrazole-4-carboxylate
CID 82365389
1-(1,3-benzodioxol-5-yl)-5-ethylpyrazole-4-carboxylic acid
CID 82361143
N-[(4-carbamoylphenyl)methyl]-1-(3-chlorophenyl)-5-ethylpyrazole-4-carboxamide
CID 46589750
N-[(3-carbamoylphenyl)methyl]-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 32637853
1-(4-carbamoylphenyl)-5-methylpyrazole-4-carbonyl chloride
CID 121003901
N'-benzoyl-5-ethyl-1-(4-methylphenyl)pyrazole-4-carbohydrazide
CID 46582435
[4-(5-ethyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 38358170
5-ethyl-N,1-bis(4-methylphenyl)pyrazole-4-carboxamide
CID 46584156
5-ethyl-1-(2-propan-2-ylphenyl)pyrazole-4-carboxylic acid
CID 82361158
1-(4-carbamoylphenyl)-5-chloro-3-ethylpyrazole-4-carboxylic acid
CID 82362441
1-(3,4-dimethylphenyl)-5-propylpyrazole-4-carboxylic acid
CID 82361185

Frequently Asked Questions

What is the IUPAC name of 1-(4-carbamoylphenyl)-5-ethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-carbamoylphenyl)-5-ethylpyrazole-4-carboxylic acid (CID 82361138) is 1-(4-carbamoylphenyl)-5-ethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-carbamoylphenyl)-5-ethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-carbamoylphenyl)-5-ethylpyrazole-4-carboxylic acid is CCc1c(C(=O)O)cnn1-c1ccc(C(N)=O)cc1.
What is the InChIKey of 1-(4-carbamoylphenyl)-5-ethylpyrazole-4-carboxylic acid?
The InChIKey is XCEQXKQHCJCQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-2-11-10(13(18)19)7-15-16(11)9-5-3-8(4-6-9)12(14)17/h3-7H,2H2,1H3,(H2,14,17)(H,18,19).
What are the key properties of 1-(4-carbamoylphenyl)-5-ethylpyrazole-4-carboxylic acid?
1-(4-carbamoylphenyl)-5-ethylpyrazole-4-carboxylic acid has a molecular weight of 259.27 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbamoylphenyl)-5-ethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 82361138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).