1-(3-methoxypropyl)pyrazole-4-carboxylic acid

C8H12N2O3 — CID 60925757

IUPAC1-(3-methoxypropyl)pyrazole-4-carboxylic acid
SMILESCOCCCn1cc(C(=O)O)cn1
InChIInChI=1S/C8H12N2O3/c1-13-4-2-3-10-6-7(5-9-10)8(11)12/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyIAJAJDJZGGZFFQ-UHFFFAOYSA-N
MW184.20 g/mol
LogP0.62
Rot. Bonds5

About 1-(3-methoxypropyl)pyrazole-4-carboxylic acid

1-(3-methoxypropyl)pyrazole-4-carboxylic acid (PubChem CID 60925757) has the molecular formula C8H12N2O3 and a molecular weight of 184.20 g/mol. Its IUPAC name is 1-(3-methoxypropyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxypropyl)pyrazole-4-carboxylic acid
PubChem CID60925757
Molecular FormulaC8H12N2O3
Molecular Weight184.20 g/mol
Exact Mass184.08
IUPAC Name1-(3-methoxypropyl)pyrazole-4-carboxylic acid
SMILESCOCCCn1cc(C(=O)O)cn1
InChIInChI=1S/C8H12N2O3/c1-13-4-2-3-10-6-7(5-9-10)8(11)12/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyIAJAJDJZGGZFFQ-UHFFFAOYSA-N
XLogP0.62
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(3-methoxypropyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-methoxypropyl)pyrazole-4-carboxylic acid (CID 60925757) is 1-(3-methoxypropyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-methoxypropyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-methoxypropyl)pyrazole-4-carboxylic acid is COCCCn1cc(C(=O)O)cn1.
What is the InChIKey of 1-(3-methoxypropyl)pyrazole-4-carboxylic acid?
The InChIKey is IAJAJDJZGGZFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-13-4-2-3-10-6-7(5-9-10)8(11)12/h5-6H,2-4H2,1H3,(H,11,12).
What are the key properties of 1-(3-methoxypropyl)pyrazole-4-carboxylic acid?
1-(3-methoxypropyl)pyrazole-4-carboxylic acid has a molecular weight of 184.20 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 60925757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).