1-(4-ethylphenyl)-5-pentan-3-ylpyrazole-4-carboxylic acid

C17H22N2O2 — CID 82361350

IUPAC1-(4-ethylphenyl)-5-pentan-3-ylpyrazole-4-carboxylic acid
SMILESCCc1ccc(-n2ncc(C(=O)O)c2C(CC)CC)cc1
InChIInChI=1S/C17H22N2O2/c1-4-12-7-9-14(10-8-12)19-16(13(5-2)6-3)15(11-18-19)17(20)21/h7-11,13H,4-6H2,1-3H3,(H,20,21)
InChIKeyBZZPUTQRLCZXOL-UHFFFAOYSA-N
MW286.38 g/mol
LogP4.04
Rot. Bonds6

About 1-(4-ethylphenyl)-5-pentan-3-ylpyrazole-4-carboxylic acid

1-(4-ethylphenyl)-5-pentan-3-ylpyrazole-4-carboxylic acid (PubChem CID 82361350) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-5-pentan-3-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethylphenyl)-5-pentan-3-ylpyrazole-4-carboxylic acid
PubChem CID82361350
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name1-(4-ethylphenyl)-5-pentan-3-ylpyrazole-4-carboxylic acid
SMILESCCc1ccc(-n2ncc(C(=O)O)c2C(CC)CC)cc1
InChIInChI=1S/C17H22N2O2/c1-4-12-7-9-14(10-8-12)19-16(13(5-2)6-3)15(11-18-19)17(20)21/h7-11,13H,4-6H2,1-3H3,(H,20,21)
InChIKeyBZZPUTQRLCZXOL-UHFFFAOYSA-N
XLogP4.04
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chlorosulfonyl-1-(4-ethylphenyl)pyrazole-4-carboxylic acid
CID 165485639
5-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 81254450
5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylic acid
CID 97046748
1-[4-(carboxymethyl)phenyl]-5-methylpyrazole-4-carboxylic acid
CID 82361094
1-(4-carbamoylphenyl)-5-ethylpyrazole-4-carboxylic acid
CID 82361138
5-(1-methoxyethyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid
CID 170167757
1-(3-chloro-4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 28606324
5-(difluoromethyl)-1-(4-nitrophenyl)pyrazole-4-carboxylic acid
CID 62891440
1-(4-ethylphenyl)pyrazole-4-carboxylic acid
CID 82365536
7-(4-ethylphenyl)-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 135671376
1-(4-ethoxyphenyl)-5-methylpyrazole-4-carboxylic acid
CID 82086071
5-ethyl-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652420

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-5-pentan-3-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-ethylphenyl)-5-pentan-3-ylpyrazole-4-carboxylic acid (CID 82361350) is 1-(4-ethylphenyl)-5-pentan-3-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-ethylphenyl)-5-pentan-3-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-ethylphenyl)-5-pentan-3-ylpyrazole-4-carboxylic acid is CCc1ccc(-n2ncc(C(=O)O)c2C(CC)CC)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-5-pentan-3-ylpyrazole-4-carboxylic acid?
The InChIKey is BZZPUTQRLCZXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-4-12-7-9-14(10-8-12)19-16(13(5-2)6-3)15(11-18-19)17(20)21/h7-11,13H,4-6H2,1-3H3,(H,20,21).
What are the key properties of 1-(4-ethylphenyl)-5-pentan-3-ylpyrazole-4-carboxylic acid?
1-(4-ethylphenyl)-5-pentan-3-ylpyrazole-4-carboxylic acid has a molecular weight of 286.38 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-5-pentan-3-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 82361350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).