4-benzyl-1,3-dimethyl-5-(prop-2-enoxymethyl)pyrazole

C16H20N2O — CID 175634474

IUPAC4-benzyl-1,3-dimethyl-5-(prop-2-enoxymethyl)pyrazole
SMILESC=CCOCc1c(Cc2ccccc2)c(C)nn1C
InChIInChI=1S/C16H20N2O/c1-4-10-19-12-16-15(13(2)17-18(16)3)11-14-8-6-5-7-9-14/h4-9H,1,10-12H2,2-3H3
InChIKeyFETKONNKAURRRW-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.02
Rot. Bonds6

About 4-benzyl-1,3-dimethyl-5-(prop-2-enoxymethyl)pyrazole

4-benzyl-1,3-dimethyl-5-(prop-2-enoxymethyl)pyrazole (PubChem CID 175634474) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-benzyl-1,3-dimethyl-5-(prop-2-enoxymethyl)pyrazole.

Molecular Properties

Compound Name4-benzyl-1,3-dimethyl-5-(prop-2-enoxymethyl)pyrazole
PubChem CID175634474
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name4-benzyl-1,3-dimethyl-5-(prop-2-enoxymethyl)pyrazole
SMILESC=CCOCc1c(Cc2ccccc2)c(C)nn1C
InChIInChI=1S/C16H20N2O/c1-4-10-19-12-16-15(13(2)17-18(16)3)11-14-8-6-5-7-9-14/h4-9H,1,10-12H2,2-3H3
InChIKeyFETKONNKAURRRW-UHFFFAOYSA-N
XLogP3.02
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1,3-dimethyl-5-(prop-2-enoxymethyl)pyrazole?
The IUPAC name of 4-benzyl-1,3-dimethyl-5-(prop-2-enoxymethyl)pyrazole (CID 175634474) is 4-benzyl-1,3-dimethyl-5-(prop-2-enoxymethyl)pyrazole.
What is the SMILES notation for 4-benzyl-1,3-dimethyl-5-(prop-2-enoxymethyl)pyrazole?
The canonical SMILES for 4-benzyl-1,3-dimethyl-5-(prop-2-enoxymethyl)pyrazole is C=CCOCc1c(Cc2ccccc2)c(C)nn1C.
What is the InChIKey of 4-benzyl-1,3-dimethyl-5-(prop-2-enoxymethyl)pyrazole?
The InChIKey is FETKONNKAURRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-4-10-19-12-16-15(13(2)17-18(16)3)11-14-8-6-5-7-9-14/h4-9H,1,10-12H2,2-3H3.
What are the key properties of 4-benzyl-1,3-dimethyl-5-(prop-2-enoxymethyl)pyrazole?
4-benzyl-1,3-dimethyl-5-(prop-2-enoxymethyl)pyrazole has a molecular weight of 256.35 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1,3-dimethyl-5-(prop-2-enoxymethyl)pyrazole is sourced from PubChem (CID 175634474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).