9-pyrazol-1-ylnonanoic acid;hydrate

C12H22N2O3 — CID 67940849

IUPAC9-pyrazol-1-ylnonanoic acid;hydrate
SMILESO.O=C(O)CCCCCCCCn1cccn1
InChIInChI=1S/C12H20N2O2.H2O/c15-12(16)8-5-3-1-2-4-6-10-14-11-7-9-13-14;/h7,9,11H,1-6,8,10H2,(H,15,16);1H2
InChIKeyRQTBRTOGBUUEFS-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.87
Rot. Bonds9

About 9-pyrazol-1-ylnonanoic acid;hydrate

9-pyrazol-1-ylnonanoic acid;hydrate (PubChem CID 67940849) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 9-pyrazol-1-ylnonanoic acid;hydrate.

Molecular Properties

Compound Name9-pyrazol-1-ylnonanoic acid;hydrate
PubChem CID67940849
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name9-pyrazol-1-ylnonanoic acid;hydrate
SMILESO.O=C(O)CCCCCCCCn1cccn1
InChIInChI=1S/C12H20N2O2.H2O/c15-12(16)8-5-3-1-2-4-6-10-14-11-7-9-13-14;/h7,9,11H,1-6,8,10H2,(H,15,16);1H2
InChIKeyRQTBRTOGBUUEFS-UHFFFAOYSA-N
XLogP1.87
TPSA86.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

17-(triazol-1-yl)heptadecanoic acid
CID 69480410
5-(3-pyrazol-1-ylpropanoylamino)hexanoic acid
CID 82854624
4-oxo-4-(2-pyrazol-1-ylethylamino)butanoic acid
CID 61460027
4-methyl-4-(4-pyrazol-1-ylbutanoylamino)pentanoic acid
CID 119357108
1-pentylpyrazole;propane
CID 156859541
7-amino-N-(3-pyrazol-1-ylpropyl)heptanamide;hydrochloride
CID 119709906
1-hept-6-enylpyrazole
CID 107010190
azane;decanedioic acid;tetrahydrate
CID 175249510
propanoic acid;4-(triazol-1-yl)butanoic acid
CID 175246516
6-(3-iodopyrazol-1-yl)hexanoic acid
CID 79787121
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294

Frequently Asked Questions

What is the IUPAC name of 9-pyrazol-1-ylnonanoic acid;hydrate?
The IUPAC name of 9-pyrazol-1-ylnonanoic acid;hydrate (CID 67940849) is 9-pyrazol-1-ylnonanoic acid;hydrate.
What is the SMILES notation for 9-pyrazol-1-ylnonanoic acid;hydrate?
The canonical SMILES for 9-pyrazol-1-ylnonanoic acid;hydrate is O.O=C(O)CCCCCCCCn1cccn1.
What is the InChIKey of 9-pyrazol-1-ylnonanoic acid;hydrate?
The InChIKey is RQTBRTOGBUUEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2.H2O/c15-12(16)8-5-3-1-2-4-6-10-14-11-7-9-13-14;/h7,9,11H,1-6,8,10H2,(H,15,16);1H2.
What are the key properties of 9-pyrazol-1-ylnonanoic acid;hydrate?
9-pyrazol-1-ylnonanoic acid;hydrate has a molecular weight of 242.32 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-pyrazol-1-ylnonanoic acid;hydrate is sourced from PubChem (CID 67940849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).