5-(1-methoxypropan-2-yloxymethyl)-1-methylpyrazole-4-carboxylic acid

C10H16N2O4 — CID 116629778

IUPAC5-(1-methoxypropan-2-yloxymethyl)-1-methylpyrazole-4-carboxylic acid
SMILESCOCC(C)OCc1c(C(=O)O)cnn1C
InChIInChI=1S/C10H16N2O4/c1-7(5-15-3)16-6-9-8(10(13)14)4-11-12(9)2/h4,7H,5-6H2,1-3H3,(H,13,14)
InChIKeyMIHUMQQTRREOMJ-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.67
Rot. Bonds6

About 5-(1-methoxypropan-2-yloxymethyl)-1-methylpyrazole-4-carboxylic acid

5-(1-methoxypropan-2-yloxymethyl)-1-methylpyrazole-4-carboxylic acid (PubChem CID 116629778) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 5-(1-methoxypropan-2-yloxymethyl)-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-methoxypropan-2-yloxymethyl)-1-methylpyrazole-4-carboxylic acid
PubChem CID116629778
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name5-(1-methoxypropan-2-yloxymethyl)-1-methylpyrazole-4-carboxylic acid
SMILESCOCC(C)OCc1c(C(=O)O)cnn1C
InChIInChI=1S/C10H16N2O4/c1-7(5-15-3)16-6-9-8(10(13)14)4-11-12(9)2/h4,7H,5-6H2,1-3H3,(H,13,14)
InChIKeyMIHUMQQTRREOMJ-UHFFFAOYSA-N
XLogP0.67
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-5-(pentan-2-yloxymethyl)pyrazole-4-carboxylic acid
CID 102980092
5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631280
1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid
CID 116629642
1-methyl-5-(2-propoxyethoxymethyl)pyrazole-4-carboxylic acid
CID 116629771
5-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116630467
5-(but-3-enoxymethyl)-1-methylpyrazole-4-carboxylic acid
CID 116629666
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
5-(3-methoxypropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116630063
5-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631574
5-[[ethyl(2-methoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631920
5-(aminomethyl)-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 75468759
1-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyrazole-4-carboxylic acid
CID 116629505

Frequently Asked Questions

What is the IUPAC name of 5-(1-methoxypropan-2-yloxymethyl)-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(1-methoxypropan-2-yloxymethyl)-1-methylpyrazole-4-carboxylic acid (CID 116629778) is 5-(1-methoxypropan-2-yloxymethyl)-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-methoxypropan-2-yloxymethyl)-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(1-methoxypropan-2-yloxymethyl)-1-methylpyrazole-4-carboxylic acid is COCC(C)OCc1c(C(=O)O)cnn1C.
What is the InChIKey of 5-(1-methoxypropan-2-yloxymethyl)-1-methylpyrazole-4-carboxylic acid?
The InChIKey is MIHUMQQTRREOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-7(5-15-3)16-6-9-8(10(13)14)4-11-12(9)2/h4,7H,5-6H2,1-3H3,(H,13,14).
What are the key properties of 5-(1-methoxypropan-2-yloxymethyl)-1-methylpyrazole-4-carboxylic acid?
5-(1-methoxypropan-2-yloxymethyl)-1-methylpyrazole-4-carboxylic acid has a molecular weight of 228.25 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methoxypropan-2-yloxymethyl)-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116629778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).