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

C11H18N2O3 — CID 83094050

IUPAC2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(O)c1cn(C)nc1C
InChIInChI=1S/C11H18N2O3/c1-4-5-8(11(15)16)10(14)9-6-13(3)12-7(9)2/h6,8,10,14H,4-5H2,1-3H3,(H,15,16)
InChIKeyTUDZDSVARIBYCU-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.26
Rot. Bonds5

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

2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]pentanoic acid (PubChem CID 83094050) 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]pentanoic acid.

Molecular Properties

Compound Name2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]pentanoic acid
PubChem CID83094050
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(O)c1cn(C)nc1C
InChIInChI=1S/C11H18N2O3/c1-4-5-8(11(15)16)10(14)9-6-13(3)12-7(9)2/h6,8,10,14H,4-5H2,1-3H3,(H,15,16)
InChIKeyTUDZDSVARIBYCU-UHFFFAOYSA-N
XLogP1.26
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 ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)propanoic acid
CID 6485397
3-(1,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 19616562
3-(1,3-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 19621371
3-(1,5-dimethyl-1H-pyrazol-4-yl)-2,2-dimethylpropanoic acid
CID 165833803
3-(1,3-dimethyl-1H-pyrazol-4-yl)-2,2-dimethylpropanoic acid
CID 165833808
Ethyl 3-(1,5-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 79583861
3-(1,5-Dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid
CID 79584138
3-(1,5-Dimethylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid
CID 79584325
Ethyl 3-(1,5-dimethylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoate
CID 79584326
3-(1,3-Dimethylpyrazol-4-yl)-2-fluoropropanoic acid
CID 83089300
Ethyl 3-(1,3-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 83094312
Ethyl 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 83094403

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]pentanoic acid?
The IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]pentanoic acid (CID 83094050) is 2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]pentanoic acid.
What is the SMILES notation for 2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]pentanoic acid?
The canonical SMILES for 2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]pentanoic acid is CCCC(C(=O)O)C(O)c1cn(C)nc1C.
What is the InChIKey of 2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]pentanoic acid?
The InChIKey is TUDZDSVARIBYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-4-5-8(11(15)16)10(14)9-6-13(3)12-7(9)2/h6,8,10,14H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]pentanoic acid?
2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]pentanoic acid has a molecular weight of 226.28 g/mol, XLogP of 1.26, 5 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]pentanoic acid is sourced from PubChem (CID 83094050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).