1-(4-ethoxyphenyl)-5-methylpyrazole-4-carboxylic acid

C13H14N2O3 — CID 82086071

IUPAC1-(4-ethoxyphenyl)-5-methylpyrazole-4-carboxylic acid
SMILESCCOc1ccc(-n2ncc(C(=O)O)c2C)cc1
InChIInChI=1S/C13H14N2O3/c1-3-18-11-6-4-10(5-7-11)15-9(2)12(8-14-15)13(16)17/h4-8H,3H2,1-2H3,(H,16,17)
InChIKeyTXVLTSZDUNWDLZ-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.28
Rot. Bonds4

About 1-(4-ethoxyphenyl)-5-methylpyrazole-4-carboxylic acid

1-(4-ethoxyphenyl)-5-methylpyrazole-4-carboxylic acid (PubChem CID 82086071) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-5-methylpyrazole-4-carboxylic acid
PubChem CID82086071
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name1-(4-ethoxyphenyl)-5-methylpyrazole-4-carboxylic acid
SMILESCCOc1ccc(-n2ncc(C(=O)O)c2C)cc1
InChIInChI=1S/C13H14N2O3/c1-3-18-11-6-4-10(5-7-11)15-9(2)12(8-14-15)13(16)17/h4-8H,3H2,1-2H3,(H,16,17)
InChIKeyTXVLTSZDUNWDLZ-UHFFFAOYSA-N
XLogP2.28
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(carboxymethyl)phenyl]-5-methylpyrazole-4-carboxylic acid
CID 82361094
1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid
CID 82089556
1-(4-bromophenyl)-N-[(4-ethoxyphenyl)methyl]-N,5-dimethylpyrazole-4-carboxamide
CID 32655349
ethyl 1-(4-hydroxyphenyl)-5-methylpyrazole-4-carboxylate
CID 86692424
2-[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]ethanamine
CID 95457156
N-(4-ethoxyphenyl)-5-ethyl-1-(4-methylphenyl)pyrazole-4-carboxamide
CID 46584032
1-[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]-N-methylethanamine
CID 107958317
1-[4-[(3R)-3-ethoxypiperidine-1-carbonyl]phenyl]-5-methylpyrazole-4-carboxylic acid
CID 124683333
1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 27655572
ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate
CID 22267610
5-methyl-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid
CID 131963294
N-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine
CID 82527899

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-ethoxyphenyl)-5-methylpyrazole-4-carboxylic acid (CID 82086071) is 1-(4-ethoxyphenyl)-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-ethoxyphenyl)-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-ethoxyphenyl)-5-methylpyrazole-4-carboxylic acid is CCOc1ccc(-n2ncc(C(=O)O)c2C)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-5-methylpyrazole-4-carboxylic acid?
The InChIKey is TXVLTSZDUNWDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-18-11-6-4-10(5-7-11)15-9(2)12(8-14-15)13(16)17/h4-8H,3H2,1-2H3,(H,16,17).
What are the key properties of 1-(4-ethoxyphenyl)-5-methylpyrazole-4-carboxylic acid?
1-(4-ethoxyphenyl)-5-methylpyrazole-4-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 82086071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).