3-butyl-5-(methoxymethyl)-1H-pyrazole

C9H16N2O — CID 14987393

IUPAC3-butyl-5-(methoxymethyl)-1H-pyrazole
SMILESCCCCc1cc(COC)[nH]n1
InChIInChI=1S/C9H16N2O/c1-3-4-5-8-6-9(7-12-2)11-10-8/h6H,3-5,7H2,1-2H3,(H,10,11)
InChIKeyVNAFIYBUUUVSDN-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.90
Rot. Bonds5

About 3-butyl-5-(methoxymethyl)-1H-pyrazole

3-butyl-5-(methoxymethyl)-1H-pyrazole (PubChem CID 14987393) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-butyl-5-(methoxymethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-butyl-5-(methoxymethyl)-1H-pyrazole
PubChem CID14987393
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-butyl-5-(methoxymethyl)-1H-pyrazole
SMILESCCCCc1cc(COC)[nH]n1
InChIInChI=1S/C9H16N2O/c1-3-4-5-8-6-9(7-12-2)11-10-8/h6H,3-5,7H2,1-2H3,(H,10,11)
InChIKeyVNAFIYBUUUVSDN-UHFFFAOYSA-N
XLogP1.90
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(methoxymethyl)-1H-pyrazole?
The IUPAC name of 3-butyl-5-(methoxymethyl)-1H-pyrazole (CID 14987393) is 3-butyl-5-(methoxymethyl)-1H-pyrazole.
What is the SMILES notation for 3-butyl-5-(methoxymethyl)-1H-pyrazole?
The canonical SMILES for 3-butyl-5-(methoxymethyl)-1H-pyrazole is CCCCc1cc(COC)[nH]n1.
What is the InChIKey of 3-butyl-5-(methoxymethyl)-1H-pyrazole?
The InChIKey is VNAFIYBUUUVSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-3-4-5-8-6-9(7-12-2)11-10-8/h6H,3-5,7H2,1-2H3,(H,10,11).
What are the key properties of 3-butyl-5-(methoxymethyl)-1H-pyrazole?
3-butyl-5-(methoxymethyl)-1H-pyrazole has a molecular weight of 168.24 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(methoxymethyl)-1H-pyrazole is sourced from PubChem (CID 14987393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).