2-(3-hydroxypropoxy)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)acetic acid

C11H18N2O5 — CID 113463581

IUPAC2-(3-hydroxypropoxy)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)acetic acid
SMILESCOc1c(C(OCCCO)C(=O)O)c(C)nn1C
InChIInChI=1S/C11H18N2O5/c1-7-8(10(17-3)13(2)12-7)9(11(15)16)18-6-4-5-14/h9,14H,4-6H2,1-3H3,(H,15,16)
InChIKeyBSZAWJWKUWANLC-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.26
Rot. Bonds7

About 2-(3-hydroxypropoxy)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)acetic acid

2-(3-hydroxypropoxy)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)acetic acid (PubChem CID 113463581) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-(3-hydroxypropoxy)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3-hydroxypropoxy)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)acetic acid
PubChem CID113463581
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name2-(3-hydroxypropoxy)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)acetic acid
SMILESCOc1c(C(OCCCO)C(=O)O)c(C)nn1C
InChIInChI=1S/C11H18N2O5/c1-7-8(10(17-3)13(2)12-7)9(11(15)16)18-6-4-5-14/h9,14H,4-6H2,1-3H3,(H,15,16)
InChIKeyBSZAWJWKUWANLC-UHFFFAOYSA-N
XLogP0.26
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropoxy)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-(3-hydroxypropoxy)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)acetic acid (CID 113463581) is 2-(3-hydroxypropoxy)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(3-hydroxypropoxy)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(3-hydroxypropoxy)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)acetic acid is COc1c(C(OCCCO)C(=O)O)c(C)nn1C.
What is the InChIKey of 2-(3-hydroxypropoxy)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)acetic acid?
The InChIKey is BSZAWJWKUWANLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5/c1-7-8(10(17-3)13(2)12-7)9(11(15)16)18-6-4-5-14/h9,14H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 2-(3-hydroxypropoxy)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)acetic acid?
2-(3-hydroxypropoxy)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)acetic acid has a molecular weight of 258.27 g/mol, XLogP of 0.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropoxy)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 113463581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).