3-tert-butyl-5-(methoxymethyl)-4H-pyrazole

C9H16N2O — CID 157228538

IUPAC3-tert-butyl-5-(methoxymethyl)-4H-pyrazole
SMILESCOCC1=NN=C(C(C)(C)C)C1
InChIInChI=1S/C9H16N2O/c1-9(2,3)8-5-7(6-12-4)10-11-8/h5-6H2,1-4H3
InChIKeyATVLDLGXRCXSKW-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.88
Rot. Bonds2

About 3-tert-butyl-5-(methoxymethyl)-4H-pyrazole

3-tert-butyl-5-(methoxymethyl)-4H-pyrazole (PubChem CID 157228538) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-tert-butyl-5-(methoxymethyl)-4H-pyrazole.

Molecular Properties

Compound Name3-tert-butyl-5-(methoxymethyl)-4H-pyrazole
PubChem CID157228538
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-tert-butyl-5-(methoxymethyl)-4H-pyrazole
SMILESCOCC1=NN=C(C(C)(C)C)C1
InChIInChI=1S/C9H16N2O/c1-9(2,3)8-5-7(6-12-4)10-11-8/h5-6H2,1-4H3
InChIKeyATVLDLGXRCXSKW-UHFFFAOYSA-N
XLogP1.88
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(methoxymethyl)-4H-pyrazole?
The IUPAC name of 3-tert-butyl-5-(methoxymethyl)-4H-pyrazole (CID 157228538) is 3-tert-butyl-5-(methoxymethyl)-4H-pyrazole.
What is the SMILES notation for 3-tert-butyl-5-(methoxymethyl)-4H-pyrazole?
The canonical SMILES for 3-tert-butyl-5-(methoxymethyl)-4H-pyrazole is COCC1=NN=C(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-5-(methoxymethyl)-4H-pyrazole?
The InChIKey is ATVLDLGXRCXSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-9(2,3)8-5-7(6-12-4)10-11-8/h5-6H2,1-4H3.
What are the key properties of 3-tert-butyl-5-(methoxymethyl)-4H-pyrazole?
3-tert-butyl-5-(methoxymethyl)-4H-pyrazole has a molecular weight of 168.24 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(methoxymethyl)-4H-pyrazole is sourced from PubChem (CID 157228538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).