1-methyl-5-(2-propoxyethoxymethyl)pyrazole-4-carboxylic acid

C11H18N2O4 — CID 116629771

IUPAC1-methyl-5-(2-propoxyethoxymethyl)pyrazole-4-carboxylic acid
SMILESCCCOCCOCc1c(C(=O)O)cnn1C
InChIInChI=1S/C11H18N2O4/c1-3-4-16-5-6-17-8-10-9(11(14)15)7-12-13(10)2/h7H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyQSCKJGYWMCHVKV-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.06
Rot. Bonds8

About 1-methyl-5-(2-propoxyethoxymethyl)pyrazole-4-carboxylic acid

1-methyl-5-(2-propoxyethoxymethyl)pyrazole-4-carboxylic acid (PubChem CID 116629771) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-methyl-5-(2-propoxyethoxymethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(2-propoxyethoxymethyl)pyrazole-4-carboxylic acid
PubChem CID116629771
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name1-methyl-5-(2-propoxyethoxymethyl)pyrazole-4-carboxylic acid
SMILESCCCOCCOCc1c(C(=O)O)cnn1C
InChIInChI=1S/C11H18N2O4/c1-3-4-16-5-6-17-8-10-9(11(14)15)7-12-13(10)2/h7H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyQSCKJGYWMCHVKV-UHFFFAOYSA-N
XLogP1.06
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(but-3-enoxymethyl)-1-methylpyrazole-4-carboxylic acid
CID 116629666
1-methyl-5-[(3-propoxypropylamino)methyl]pyrazole-4-carboxylic acid
CID 116631470
ethyl 5-(2-butoxyethoxymethyl)-1-methylpyrazole-4-carboxylate
CID 116629640
1-methyl-5-(pentan-2-yloxymethyl)pyrazole-4-carboxylic acid
CID 102980092
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid
CID 116629642
ethyl 5-(butoxymethyl)-1-methylpyrazole-4-carboxylate
CID 116629704
1-methyl-5-propoxypyrazole-4-carboxylic acid
CID 95732883
5-(1-methoxypropan-2-yloxymethyl)-1-methylpyrazole-4-carboxylic acid
CID 116629778
5-[[bis(2-ethoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632278
5-(aminomethyl)-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 75468759
5-(cycloheptyloxymethyl)-1-methylpyrazole-4-carboxylic acid
CID 116629723

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2-propoxyethoxymethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-(2-propoxyethoxymethyl)pyrazole-4-carboxylic acid (CID 116629771) is 1-methyl-5-(2-propoxyethoxymethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(2-propoxyethoxymethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-(2-propoxyethoxymethyl)pyrazole-4-carboxylic acid is CCCOCCOCc1c(C(=O)O)cnn1C.
What is the InChIKey of 1-methyl-5-(2-propoxyethoxymethyl)pyrazole-4-carboxylic acid?
The InChIKey is QSCKJGYWMCHVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-3-4-16-5-6-17-8-10-9(11(14)15)7-12-13(10)2/h7H,3-6,8H2,1-2H3,(H,14,15).
What are the key properties of 1-methyl-5-(2-propoxyethoxymethyl)pyrazole-4-carboxylic acid?
1-methyl-5-(2-propoxyethoxymethyl)pyrazole-4-carboxylic acid has a molecular weight of 242.27 g/mol, XLogP of 1.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2-propoxyethoxymethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 116629771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).