3-methyl-2-[(1-methylpyrazol-4-yl)methyl]butanoic acid

C10H16N2O2 — CID 62126220

IUPAC3-methyl-2-[(1-methylpyrazol-4-yl)methyl]butanoic acid
SMILESCC(C)C(Cc1cnn(C)c1)C(=O)O
InChIInChI=1S/C10H16N2O2/c1-7(2)9(10(13)14)4-8-5-11-12(3)6-8/h5-7,9H,4H2,1-3H3,(H,13,14)
InChIKeyVTDWXVSOFXCABO-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.32
Rot. Bonds4

About 3-methyl-2-[(1-methylpyrazol-4-yl)methyl]butanoic acid

3-methyl-2-[(1-methylpyrazol-4-yl)methyl]butanoic acid (PubChem CID 62126220) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-methyl-2-[(1-methylpyrazol-4-yl)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(1-methylpyrazol-4-yl)methyl]butanoic acid
PubChem CID62126220
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name3-methyl-2-[(1-methylpyrazol-4-yl)methyl]butanoic acid
SMILESCC(C)C(Cc1cnn(C)c1)C(=O)O
InChIInChI=1S/C10H16N2O2/c1-7(2)9(10(13)14)4-8-5-11-12(3)6-8/h5-7,9H,4H2,1-3H3,(H,13,14)
InChIKeyVTDWXVSOFXCABO-UHFFFAOYSA-N
XLogP1.32
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;hydrochloride
CID 156589324
(2R)-2-(aminomethyl)-3-(1-methylpyrazol-4-yl)propanoic acid
CID 29061487
3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid
CID 103004675
2-[methyl-[2-(1-methylpyrazol-4-yl)acetyl]amino]propanoic acid
CID 119358246
(2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;methane;methyl (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoate
CID 161483987
4-amino-3-methyl-1-(1-methylpyrazol-4-yl)pentan-2-one
CID 116612324
2-cyclopentyl-3-(1-methylpyrazol-4-yl)propanoic acid
CID 112569172
2-(1-methylpyrazol-4-yl)-N-propan-2-ylacetamide
CID 130716283
2-[(1-methylpyrazol-4-yl)methylsulfamoyl]propanoic acid
CID 61457890
4-(aminomethyl)-5-methyl-1-(1-methylpyrazol-4-yl)hexan-3-one
CID 103023754
2-(1-methylpyrazol-4-yl)ethane-1,1,1-tricarboxylic acid
CID 91254257
2-methyl-3-(1-methylpyrazol-4-yl)propanal
CID 64666214

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1-methylpyrazol-4-yl)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(1-methylpyrazol-4-yl)methyl]butanoic acid (CID 62126220) is 3-methyl-2-[(1-methylpyrazol-4-yl)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(1-methylpyrazol-4-yl)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(1-methylpyrazol-4-yl)methyl]butanoic acid is CC(C)C(Cc1cnn(C)c1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(1-methylpyrazol-4-yl)methyl]butanoic acid?
The InChIKey is VTDWXVSOFXCABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-7(2)9(10(13)14)4-8-5-11-12(3)6-8/h5-7,9H,4H2,1-3H3,(H,13,14).
What are the key properties of 3-methyl-2-[(1-methylpyrazol-4-yl)methyl]butanoic acid?
3-methyl-2-[(1-methylpyrazol-4-yl)methyl]butanoic acid has a molecular weight of 196.25 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1-methylpyrazol-4-yl)methyl]butanoic acid is sourced from PubChem (CID 62126220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).