4-benzyl-3-ethoxy-5-methyl-1H-pyrazole

C13H16N2O — CID 68572814

IUPAC4-benzyl-3-ethoxy-5-methyl-1H-pyrazole
SMILESCCOc1n[nH]c(C)c1Cc1ccccc1
InChIInChI=1S/C13H16N2O/c1-3-16-13-12(10(2)14-15-13)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,14,15)
InChIKeyORVBQCQRMOKROM-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.71
Rot. Bonds4

About 4-benzyl-3-ethoxy-5-methyl-1H-pyrazole

4-benzyl-3-ethoxy-5-methyl-1H-pyrazole (PubChem CID 68572814) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-benzyl-3-ethoxy-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name4-benzyl-3-ethoxy-5-methyl-1H-pyrazole
PubChem CID68572814
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name4-benzyl-3-ethoxy-5-methyl-1H-pyrazole
SMILESCCOc1n[nH]c(C)c1Cc1ccccc1
InChIInChI=1S/C13H16N2O/c1-3-16-13-12(10(2)14-15-13)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,14,15)
InChIKeyORVBQCQRMOKROM-UHFFFAOYSA-N
XLogP2.71
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-ethoxy-5-methyl-1H-pyrazole?
The IUPAC name of 4-benzyl-3-ethoxy-5-methyl-1H-pyrazole (CID 68572814) is 4-benzyl-3-ethoxy-5-methyl-1H-pyrazole.
What is the SMILES notation for 4-benzyl-3-ethoxy-5-methyl-1H-pyrazole?
The canonical SMILES for 4-benzyl-3-ethoxy-5-methyl-1H-pyrazole is CCOc1n[nH]c(C)c1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-ethoxy-5-methyl-1H-pyrazole?
The InChIKey is ORVBQCQRMOKROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-3-16-13-12(10(2)14-15-13)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,14,15).
What are the key properties of 4-benzyl-3-ethoxy-5-methyl-1H-pyrazole?
4-benzyl-3-ethoxy-5-methyl-1H-pyrazole has a molecular weight of 216.28 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-ethoxy-5-methyl-1H-pyrazole is sourced from PubChem (CID 68572814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).