1-non-8-ynylpyrazole-3-carboxylic acid

C13H18N2O2 — CID 174216005

IUPAC1-non-8-ynylpyrazole-3-carboxylic acid
SMILESC#CCCCCCCCn1ccc(C(=O)O)n1
InChIInChI=1S/C13H18N2O2/c1-2-3-4-5-6-7-8-10-15-11-9-12(14-15)13(16)17/h1,9,11H,3-8,10H2,(H,16,17)
InChIKeyYEEJKKFOJTUVCE-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.56
Rot. Bonds8

About 1-non-8-ynylpyrazole-3-carboxylic acid

1-non-8-ynylpyrazole-3-carboxylic acid (PubChem CID 174216005) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-non-8-ynylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-non-8-ynylpyrazole-3-carboxylic acid
PubChem CID174216005
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-non-8-ynylpyrazole-3-carboxylic acid
SMILESC#CCCCCCCCn1ccc(C(=O)O)n1
InChIInChI=1S/C13H18N2O2/c1-2-3-4-5-6-7-8-10-15-11-9-12(14-15)13(16)17/h1,9,11H,3-8,10H2,(H,16,17)
InChIKeyYEEJKKFOJTUVCE-UHFFFAOYSA-N
XLogP2.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-non-8-ynylpyrazole-3-carboxylate
CID 166117834
1-(2-fluoroethyl)pyrazole-3-carboxylic acid
CID 58356374
1-(2-aminoethyl)pyrazole-3-carboxylic acid
CID 155971421
6-oxo-1-pent-4-ynylpyridazine-3-carboxylic acid
CID 114695804
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-3-carboxylic acid
CID 112590103
1-(2-propoxyethyl)pyrazole-3-carboxylic acid
CID 106453892
1-[3-(oxolan-2-yl)propyl]pyrazole-3-carboxylic acid
CID 65162534
1-(2-prop-2-enoyloxyethyl)pyrazole-3-carboxylic acid
CID 144989151
4-[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]butanoic acid
CID 122171650
1-(2,3-dihydroxypropyl)pyrazole-3-carboxylic acid
CID 82851071
1-(2,2-difluoroethyl)pyrazole-3-carboxylic acid;ethane
CID 145001463
4-[3-(dimethylcarbamoyl)pyrazol-1-yl]butanoic acid
CID 64780921

Frequently Asked Questions

What is the IUPAC name of 1-non-8-ynylpyrazole-3-carboxylic acid?
The IUPAC name of 1-non-8-ynylpyrazole-3-carboxylic acid (CID 174216005) is 1-non-8-ynylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-non-8-ynylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-non-8-ynylpyrazole-3-carboxylic acid is C#CCCCCCCCn1ccc(C(=O)O)n1.
What is the InChIKey of 1-non-8-ynylpyrazole-3-carboxylic acid?
The InChIKey is YEEJKKFOJTUVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-2-3-4-5-6-7-8-10-15-11-9-12(14-15)13(16)17/h1,9,11H,3-8,10H2,(H,16,17).
What are the key properties of 1-non-8-ynylpyrazole-3-carboxylic acid?
1-non-8-ynylpyrazole-3-carboxylic acid has a molecular weight of 234.30 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-non-8-ynylpyrazole-3-carboxylic acid is sourced from PubChem (CID 174216005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).