2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid

C11H18N2O3 — CID 83094765

IUPAC2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid
SMILESCc1nn(C)cc1C(O)C(C(=O)O)C(C)C
InChIInChI=1S/C11H18N2O3/c1-6(2)9(11(15)16)10(14)8-5-13(4)12-7(8)3/h5-6,9-10,14H,1-4H3,(H,15,16)
InChIKeyLAKFAIOFOFFKHD-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.12
Rot. Bonds4

About 2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid

2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid (PubChem CID 83094765) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid
PubChem CID83094765
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid
SMILESCc1nn(C)cc1C(O)C(C(=O)O)C(C)C
InChIInChI=1S/C11H18N2O3/c1-6(2)9(11(15)16)10(14)8-5-13(4)12-7(8)3/h5-6,9-10,14H,1-4H3,(H,15,16)
InChIKeyLAKFAIOFOFFKHD-UHFFFAOYSA-N
XLogP1.12
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid (CID 83094765) is 2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid is Cc1nn(C)cc1C(O)C(C(=O)O)C(C)C.
What is the InChIKey of 2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid?
The InChIKey is LAKFAIOFOFFKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-6(2)9(11(15)16)10(14)8-5-13(4)12-7(8)3/h5-6,9-10,14H,1-4H3,(H,15,16).
What are the key properties of 2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid?
2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid has a molecular weight of 226.28 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid is sourced from PubChem (CID 83094765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).