4-butoxy-5-methyl-1H-pyrazole

C8H14N2O — CID 177070453

IUPAC4-butoxy-5-methyl-1H-pyrazole
SMILESCCCCOc1cn[nH]c1C
InChIInChI=1S/C8H14N2O/c1-3-4-5-11-8-6-9-10-7(8)2/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyLQOGPCXWIXZDHY-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.90
Rot. Bonds4

About 4-butoxy-5-methyl-1H-pyrazole

4-butoxy-5-methyl-1H-pyrazole (PubChem CID 177070453) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 4-butoxy-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name4-butoxy-5-methyl-1H-pyrazole
PubChem CID177070453
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name4-butoxy-5-methyl-1H-pyrazole
SMILESCCCCOc1cn[nH]c1C
InChIInChI=1S/C8H14N2O/c1-3-4-5-11-8-6-9-10-7(8)2/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyLQOGPCXWIXZDHY-UHFFFAOYSA-N
XLogP1.90
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.90
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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Related Compounds

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1-(3-methoxy-4-propoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
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5-(2,4-dibutoxy-5-chlorophenyl)-1H-pyrazole-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-5-methyl-1H-pyrazole?
The IUPAC name of 4-butoxy-5-methyl-1H-pyrazole (CID 177070453) is 4-butoxy-5-methyl-1H-pyrazole.
What is the SMILES notation for 4-butoxy-5-methyl-1H-pyrazole?
The canonical SMILES for 4-butoxy-5-methyl-1H-pyrazole is CCCCOc1cn[nH]c1C.
What is the InChIKey of 4-butoxy-5-methyl-1H-pyrazole?
The InChIKey is LQOGPCXWIXZDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-3-4-5-11-8-6-9-10-7(8)2/h6H,3-5H2,1-2H3,(H,9,10).
What are the key properties of 4-butoxy-5-methyl-1H-pyrazole?
4-butoxy-5-methyl-1H-pyrazole has a molecular weight of 154.21 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-5-methyl-1H-pyrazole is sourced from PubChem (CID 177070453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).