1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid

C10H16N2O3 — CID 116629642

IUPAC1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1COC(C)(C)C
InChIInChI=1S/C10H16N2O3/c1-10(2,3)15-6-8-7(9(13)14)5-11-12(8)4/h5H,6H2,1-4H3,(H,13,14)
InChIKeyPDCCQZYZWYWQBY-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.43
Rot. Bonds3

About 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid

1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid (PubChem CID 116629642) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid
PubChem CID116629642
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1COC(C)(C)C
InChIInChI=1S/C10H16N2O3/c1-10(2,3)15-6-8-7(9(13)14)5-11-12(8)4/h5H,6H2,1-4H3,(H,13,14)
InChIKeyPDCCQZYZWYWQBY-UHFFFAOYSA-N
XLogP1.43
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 106190175
1-methyl-5-(2-propoxyethoxymethyl)pyrazole-4-carboxylic acid
CID 116629771
5-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631574
5-(tert-butylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116630464
5-(aminomethyl)-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 75468759
5-(cycloheptyloxymethyl)-1-methylpyrazole-4-carboxylic acid
CID 116629723
5-(but-3-enoxymethyl)-1-methylpyrazole-4-carboxylic acid
CID 116629666
1-methyl-5-(pentan-2-yloxymethyl)pyrazole-4-carboxylic acid
CID 102980092
5-(1-methoxypropan-2-yloxymethyl)-1-methylpyrazole-4-carboxylic acid
CID 116629778
1-methyl-5-[(3-methylphenoxy)methyl]pyrazole-4-carboxylic acid
CID 116629519
5-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116629806

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid (CID 116629642) is 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1COC(C)(C)C.
What is the InChIKey of 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid?
The InChIKey is PDCCQZYZWYWQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-10(2,3)15-6-8-7(9(13)14)5-11-12(8)4/h5H,6H2,1-4H3,(H,13,14).
What are the key properties of 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid?
1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid has a molecular weight of 212.25 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 116629642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).