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

C11H18N2O3 — CID 103570644

IUPAC2-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid
SMILESCCn1cc(C(O)C(C(=O)O)C(C)C)cn1
InChIInChI=1S/C11H18N2O3/c1-4-13-6-8(5-12-13)10(14)9(7(2)3)11(15)16/h5-7,9-10,14H,4H2,1-3H3,(H,15,16)
InChIKeySZMNLYRNMMSFMK-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.29
Rot. Bonds5

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

2-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid (PubChem CID 103570644) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid
PubChem CID103570644
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name2-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid
SMILESCCn1cc(C(O)C(C(=O)O)C(C)C)cn1
InChIInChI=1S/C11H18N2O3/c1-4-13-6-8(5-12-13)10(14)9(7(2)3)11(15)16/h5-7,9-10,14H,4H2,1-3H3,(H,15,16)
InChIKeySZMNLYRNMMSFMK-UHFFFAOYSA-N
XLogP1.29
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-ethylpyrazol-4-yl)-4-hydroxy-3-methylbutanoic acid
CID 103570340
1-(1-ethylpyrazol-4-yl)propane-1,2-diol
CID 103452757
2-amino-2-(1-ethylpyrazol-4-yl)acetic acid
CID 83873853
2-ethyl-1-(1-ethylpyrazol-4-yl)butan-1-ol
CID 63894691
4-hydroxy-2,3-dimethyl-4-(1-propylpyrazol-4-yl)butanoic acid
CID 103572854
2-amino-1-(1-ethylpyrazol-4-yl)butan-1-ol
CID 103570009
2-cyclopropyl-1-(1-ethylpyrazol-4-yl)propan-1-ol
CID 115779051
2-amino-1-(1-ethylpyrazol-4-yl)ethanol
CID 55264385
N-[2-(1-ethylpyrazol-4-yl)-2-hydroxyethyl]acetamide
CID 157036975
2-[1-(1-ethylpyrazol-4-yl)ethyl-methylamino]acetic acid
CID 65056387
2-amino-3-methyl-1-(1-propylpyrazol-4-yl)butan-1-ol
CID 103572279
2-[acetyl(ethyl)amino]-2-(1-ethylpyrazol-4-yl)acetic acid
CID 103569944

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid (CID 103570644) is 2-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid is CCn1cc(C(O)C(C(=O)O)C(C)C)cn1.
What is the InChIKey of 2-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid?
The InChIKey is SZMNLYRNMMSFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-4-13-6-8(5-12-13)10(14)9(7(2)3)11(15)16/h5-7,9-10,14H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid?
2-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid has a molecular weight of 226.28 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid is sourced from PubChem (CID 103570644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).