5-(4-butoxyphenyl)-1H-pyrazole

C13H16N2O — CID 10198293

IUPAC5-(4-butoxyphenyl)-1H-pyrazole
SMILESCCCCOc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C13H16N2O/c1-2-3-10-16-12-6-4-11(5-7-12)13-8-9-14-15-13/h4-9H,2-3,10H2,1H3,(H,14,15)
InChIKeyTVVGACWXAKCONN-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.26
Rot. Bonds5

About 5-(4-butoxyphenyl)-1H-pyrazole

5-(4-butoxyphenyl)-1H-pyrazole (PubChem CID 10198293) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-1H-pyrazole
PubChem CID10198293
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name5-(4-butoxyphenyl)-1H-pyrazole
SMILESCCCCOc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C13H16N2O/c1-2-3-10-16-12-6-4-11(5-7-12)13-8-9-14-15-13/h4-9H,2-3,10H2,1H3,(H,14,15)
InChIKeyTVVGACWXAKCONN-UHFFFAOYSA-N
XLogP3.26
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.26
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 5-(4-butoxyphenyl)-1H-pyrazole?
The IUPAC name of 5-(4-butoxyphenyl)-1H-pyrazole (CID 10198293) is 5-(4-butoxyphenyl)-1H-pyrazole.
What is the SMILES notation for 5-(4-butoxyphenyl)-1H-pyrazole?
The canonical SMILES for 5-(4-butoxyphenyl)-1H-pyrazole is CCCCOc1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-1H-pyrazole?
The InChIKey is TVVGACWXAKCONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-2-3-10-16-12-6-4-11(5-7-12)13-8-9-14-15-13/h4-9H,2-3,10H2,1H3,(H,14,15).
What are the key properties of 5-(4-butoxyphenyl)-1H-pyrazole?
5-(4-butoxyphenyl)-1H-pyrazole has a molecular weight of 216.28 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-1H-pyrazole is sourced from PubChem (CID 10198293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).