5-[3-[3-(1H-pyrazol-5-yl)propoxy]propyl]-1H-pyrazole

C12H18N4O — CID 175090190

IUPAC5-[3-[3-(1H-pyrazol-5-yl)propoxy]propyl]-1H-pyrazole
SMILESc1cc(CCCOCCCc2ccn[nH]2)[nH]n1
InChIInChI=1S/C12H18N4O/c1(3-11-5-7-13-15-11)9-17-10-2-4-12-6-8-14-16-12/h5-8H,1-4,9-10H2,(H,13,15)(H,14,16)
InChIKeyPKYQBLUFCQWSAG-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.71
Rot. Bonds8

About 5-[3-[3-(1H-pyrazol-5-yl)propoxy]propyl]-1H-pyrazole

5-[3-[3-(1H-pyrazol-5-yl)propoxy]propyl]-1H-pyrazole (PubChem CID 175090190) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 5-[3-[3-(1H-pyrazol-5-yl)propoxy]propyl]-1H-pyrazole.

Molecular Properties

Compound Name5-[3-[3-(1H-pyrazol-5-yl)propoxy]propyl]-1H-pyrazole
PubChem CID175090190
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name5-[3-[3-(1H-pyrazol-5-yl)propoxy]propyl]-1H-pyrazole
SMILESc1cc(CCCOCCCc2ccn[nH]2)[nH]n1
InChIInChI=1S/C12H18N4O/c1(3-11-5-7-13-15-11)9-17-10-2-4-12-6-8-14-16-12/h5-8H,1-4,9-10H2,(H,13,15)(H,14,16)
InChIKeyPKYQBLUFCQWSAG-UHFFFAOYSA-N
XLogP1.71
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-[3-[3-(1H-pyrazol-5-yl)propoxy]propyl]-1H-pyrazole?
The IUPAC name of 5-[3-[3-(1H-pyrazol-5-yl)propoxy]propyl]-1H-pyrazole (CID 175090190) is 5-[3-[3-(1H-pyrazol-5-yl)propoxy]propyl]-1H-pyrazole.
What is the SMILES notation for 5-[3-[3-(1H-pyrazol-5-yl)propoxy]propyl]-1H-pyrazole?
The canonical SMILES for 5-[3-[3-(1H-pyrazol-5-yl)propoxy]propyl]-1H-pyrazole is c1cc(CCCOCCCc2ccn[nH]2)[nH]n1.
What is the InChIKey of 5-[3-[3-(1H-pyrazol-5-yl)propoxy]propyl]-1H-pyrazole?
The InChIKey is PKYQBLUFCQWSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1(3-11-5-7-13-15-11)9-17-10-2-4-12-6-8-14-16-12/h5-8H,1-4,9-10H2,(H,13,15)(H,14,16).
What are the key properties of 5-[3-[3-(1H-pyrazol-5-yl)propoxy]propyl]-1H-pyrazole?
5-[3-[3-(1H-pyrazol-5-yl)propoxy]propyl]-1H-pyrazole has a molecular weight of 234.30 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(1H-pyrazol-5-yl)propoxy]propyl]-1H-pyrazole is sourced from PubChem (CID 175090190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).