1-methyl-5-(pentan-2-yloxymethyl)pyrazole-4-carboxylic acid

C11H18N2O3 — CID 102980092

IUPAC1-methyl-5-(pentan-2-yloxymethyl)pyrazole-4-carboxylic acid
SMILESCCCC(C)OCc1c(C(=O)O)cnn1C
InChIInChI=1S/C11H18N2O3/c1-4-5-8(2)16-7-10-9(11(14)15)6-12-13(10)3/h6,8H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyNHYPIQUDESTAHM-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.82
Rot. Bonds6

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

1-methyl-5-(pentan-2-yloxymethyl)pyrazole-4-carboxylic acid (PubChem CID 102980092) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-methyl-5-(pentan-2-yloxymethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(pentan-2-yloxymethyl)pyrazole-4-carboxylic acid
PubChem CID102980092
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name1-methyl-5-(pentan-2-yloxymethyl)pyrazole-4-carboxylic acid
SMILESCCCC(C)OCc1c(C(=O)O)cnn1C
InChIInChI=1S/C11H18N2O3/c1-4-5-8(2)16-7-10-9(11(14)15)6-12-13(10)3/h6,8H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyNHYPIQUDESTAHM-UHFFFAOYSA-N
XLogP1.82
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1-methoxypropan-2-yloxymethyl)-1-methylpyrazole-4-carboxylic acid
CID 116629778
1-methyl-5-(2-propoxyethoxymethyl)pyrazole-4-carboxylic acid
CID 116629771
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid
CID 116629642
5-[(hexan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631075
5-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630977
1-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyrazole-4-carboxylic acid
CID 116629505
5-(aminomethyl)-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 75468759
1-methyl-5-[[pentyl(propan-2-yl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631984
1-methyl-5-[[methyl(4-methylpentan-2-yl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631987
5-(cycloheptyloxymethyl)-1-methylpyrazole-4-carboxylic acid
CID 116629723
5-(but-3-enoxymethyl)-1-methylpyrazole-4-carboxylic acid
CID 116629666

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(pentan-2-yloxymethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-(pentan-2-yloxymethyl)pyrazole-4-carboxylic acid (CID 102980092) is 1-methyl-5-(pentan-2-yloxymethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(pentan-2-yloxymethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-(pentan-2-yloxymethyl)pyrazole-4-carboxylic acid is CCCC(C)OCc1c(C(=O)O)cnn1C.
What is the InChIKey of 1-methyl-5-(pentan-2-yloxymethyl)pyrazole-4-carboxylic acid?
The InChIKey is NHYPIQUDESTAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-4-5-8(2)16-7-10-9(11(14)15)6-12-13(10)3/h6,8H,4-5,7H2,1-3H3,(H,14,15).
What are the key properties of 1-methyl-5-(pentan-2-yloxymethyl)pyrazole-4-carboxylic acid?
1-methyl-5-(pentan-2-yloxymethyl)pyrazole-4-carboxylic acid has a molecular weight of 226.28 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(pentan-2-yloxymethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 102980092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).