1-(2-propoxyethyl)pyrazole-3-carboxylic acid

C9H14N2O3 — CID 106453892

IUPAC1-(2-propoxyethyl)pyrazole-3-carboxylic acid
SMILESCCCOCCn1ccc(C(=O)O)n1
InChIInChI=1S/C9H14N2O3/c1-2-6-14-7-5-11-4-3-8(10-11)9(12)13/h3-4H,2,5-7H2,1H3,(H,12,13)
InChIKeyURLAMHICXBOBOY-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.01
Rot. Bonds6

About 1-(2-propoxyethyl)pyrazole-3-carboxylic acid

1-(2-propoxyethyl)pyrazole-3-carboxylic acid (PubChem CID 106453892) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 1-(2-propoxyethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-propoxyethyl)pyrazole-3-carboxylic acid
PubChem CID106453892
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name1-(2-propoxyethyl)pyrazole-3-carboxylic acid
SMILESCCCOCCn1ccc(C(=O)O)n1
InChIInChI=1S/C9H14N2O3/c1-2-6-14-7-5-11-4-3-8(10-11)9(12)13/h3-4H,2,5-7H2,1H3,(H,12,13)
InChIKeyURLAMHICXBOBOY-UHFFFAOYSA-N
XLogP1.01
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.01
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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Related Compounds

1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-3-carboxylic acid
CID 112590103
1-[(4-propoxyphenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618654
1-(2-propoxyethyl)-1,2,4-triazole-3-carboxylic acid
CID 141032274
1-(2-fluoroethyl)pyrazole-3-carboxylic acid
CID 58356374
1-(2-aminoethyl)pyrazole-3-carboxylic acid
CID 155971421
1-(2-prop-2-enoyloxyethyl)pyrazole-3-carboxylic acid
CID 144989151
methyl 1-propylpyrazole-3-carboxylate
CID 25247474
1-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470622
lithium;methyl 1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate;1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid;hydroxide
CID 159733683
1-(2,2-difluoroethyl)pyrazole-3-carboxylic acid;ethane
CID 145001463
1-non-8-ynylpyrazole-3-carboxylic acid
CID 174216005
1-[3-[[1-(ethoxymethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470809

Frequently Asked Questions

What is the IUPAC name of 1-(2-propoxyethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(2-propoxyethyl)pyrazole-3-carboxylic acid (CID 106453892) is 1-(2-propoxyethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-propoxyethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2-propoxyethyl)pyrazole-3-carboxylic acid is CCCOCCn1ccc(C(=O)O)n1.
What is the InChIKey of 1-(2-propoxyethyl)pyrazole-3-carboxylic acid?
The InChIKey is URLAMHICXBOBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-2-6-14-7-5-11-4-3-8(10-11)9(12)13/h3-4H,2,5-7H2,1H3,(H,12,13).
What are the key properties of 1-(2-propoxyethyl)pyrazole-3-carboxylic acid?
1-(2-propoxyethyl)pyrazole-3-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propoxyethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 106453892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).