4-(3-propoxypropyl)-1H-pyrazole

C9H16N2O — CID 166994857

IUPAC4-(3-propoxypropyl)-1H-pyrazole
SMILESCCCOCCCc1cn[nH]c1
InChIInChI=1S/C9H16N2O/c1-2-5-12-6-3-4-9-7-10-11-8-9/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyOLDVAEXYBMXDEI-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.77
Rot. Bonds6

About 4-(3-propoxypropyl)-1H-pyrazole

4-(3-propoxypropyl)-1H-pyrazole (PubChem CID 166994857) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 4-(3-propoxypropyl)-1H-pyrazole.

Molecular Properties

Compound Name4-(3-propoxypropyl)-1H-pyrazole
PubChem CID166994857
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name4-(3-propoxypropyl)-1H-pyrazole
SMILESCCCOCCCc1cn[nH]c1
InChIInChI=1S/C9H16N2O/c1-2-5-12-6-3-4-9-7-10-11-8-9/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyOLDVAEXYBMXDEI-UHFFFAOYSA-N
XLogP1.77
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(3-propoxypropyl)-1H-pyrazole?
The IUPAC name of 4-(3-propoxypropyl)-1H-pyrazole (CID 166994857) is 4-(3-propoxypropyl)-1H-pyrazole.
What is the SMILES notation for 4-(3-propoxypropyl)-1H-pyrazole?
The canonical SMILES for 4-(3-propoxypropyl)-1H-pyrazole is CCCOCCCc1cn[nH]c1.
What is the InChIKey of 4-(3-propoxypropyl)-1H-pyrazole?
The InChIKey is OLDVAEXYBMXDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-2-5-12-6-3-4-9-7-10-11-8-9/h7-8H,2-6H2,1H3,(H,10,11).
What are the key properties of 4-(3-propoxypropyl)-1H-pyrazole?
4-(3-propoxypropyl)-1H-pyrazole has a molecular weight of 168.24 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propoxypropyl)-1H-pyrazole is sourced from PubChem (CID 166994857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).