3-(1,1-diethoxyethyl)-5-methyl-1H-pyrazole

C10H18N2O2 — CID 143075008

IUPAC3-(1,1-diethoxyethyl)-5-methyl-1H-pyrazole
SMILESCCOC(C)(OCC)c1cc(C)[nH]n1
InChIInChI=1S/C10H18N2O2/c1-5-13-10(4,14-6-2)9-7-8(3)11-12-9/h7H,5-6H2,1-4H3,(H,11,12)
InChIKeyYGOUDMFGEXGFSJ-UHFFFAOYSA-N
MW198.27 g/mol
LogP1.96
Rot. Bonds5

About 3-(1,1-diethoxyethyl)-5-methyl-1H-pyrazole

3-(1,1-diethoxyethyl)-5-methyl-1H-pyrazole (PubChem CID 143075008) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-(1,1-diethoxyethyl)-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name3-(1,1-diethoxyethyl)-5-methyl-1H-pyrazole
PubChem CID143075008
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name3-(1,1-diethoxyethyl)-5-methyl-1H-pyrazole
SMILESCCOC(C)(OCC)c1cc(C)[nH]n1
InChIInChI=1S/C10H18N2O2/c1-5-13-10(4,14-6-2)9-7-8(3)11-12-9/h7H,5-6H2,1-4H3,(H,11,12)
InChIKeyYGOUDMFGEXGFSJ-UHFFFAOYSA-N
XLogP1.96
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-diethoxyethyl)-5-methyl-1H-pyrazole?
The IUPAC name of 3-(1,1-diethoxyethyl)-5-methyl-1H-pyrazole (CID 143075008) is 3-(1,1-diethoxyethyl)-5-methyl-1H-pyrazole.
What is the SMILES notation for 3-(1,1-diethoxyethyl)-5-methyl-1H-pyrazole?
The canonical SMILES for 3-(1,1-diethoxyethyl)-5-methyl-1H-pyrazole is CCOC(C)(OCC)c1cc(C)[nH]n1.
What is the InChIKey of 3-(1,1-diethoxyethyl)-5-methyl-1H-pyrazole?
The InChIKey is YGOUDMFGEXGFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-5-13-10(4,14-6-2)9-7-8(3)11-12-9/h7H,5-6H2,1-4H3,(H,11,12).
What are the key properties of 3-(1,1-diethoxyethyl)-5-methyl-1H-pyrazole?
3-(1,1-diethoxyethyl)-5-methyl-1H-pyrazole has a molecular weight of 198.27 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-diethoxyethyl)-5-methyl-1H-pyrazole is sourced from PubChem (CID 143075008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).