4-butoxy-1H-pyrazole

C7H12N2O — CID 91527941

IUPAC4-butoxy-1H-pyrazole
SMILESCCCCOc1cn[nH]c1
InChIInChI=1S/C7H12N2O/c1-2-3-4-10-7-5-8-9-6-7/h5-6H,2-4H2,1H3,(H,8,9)
InChIKeyUKNHGZILZHBUSC-UHFFFAOYSA-N
MW140.19 g/mol
LogP1.59
Rot. Bonds4

About 4-butoxy-1H-pyrazole

4-butoxy-1H-pyrazole (PubChem CID 91527941) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 4-butoxy-1H-pyrazole.

Molecular Properties

Compound Name4-butoxy-1H-pyrazole
PubChem CID91527941
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name4-butoxy-1H-pyrazole
SMILESCCCCOc1cn[nH]c1
InChIInChI=1S/C7H12N2O/c1-2-3-4-10-7-5-8-9-6-7/h5-6H,2-4H2,1H3,(H,8,9)
InChIKeyUKNHGZILZHBUSC-UHFFFAOYSA-N
XLogP1.59
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 51.59
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-butoxy-1H-pyrazole?
The IUPAC name of 4-butoxy-1H-pyrazole (CID 91527941) is 4-butoxy-1H-pyrazole.
What is the SMILES notation for 4-butoxy-1H-pyrazole?
The canonical SMILES for 4-butoxy-1H-pyrazole is CCCCOc1cn[nH]c1.
What is the InChIKey of 4-butoxy-1H-pyrazole?
The InChIKey is UKNHGZILZHBUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O/c1-2-3-4-10-7-5-8-9-6-7/h5-6H,2-4H2,1H3,(H,8,9).
What are the key properties of 4-butoxy-1H-pyrazole?
4-butoxy-1H-pyrazole has a molecular weight of 140.19 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1H-pyrazole is sourced from PubChem (CID 91527941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).