3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole

C10H15F3N2O — CID 122170462

IUPAC3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole
SMILESCCCOCc1ccn(CCC(F)(F)F)n1
InChIInChI=1S/C10H15F3N2O/c1-2-7-16-8-9-3-5-15(14-9)6-4-10(11,12)13/h3,5H,2,4,6-8H2,1H3
InChIKeyYPTXDRXXBXIASG-UHFFFAOYSA-N
MW236.24 g/mol
LogP2.76
Rot. Bonds6

About 3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole

3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole (PubChem CID 122170462) has the molecular formula C10H15F3N2O and a molecular weight of 236.24 g/mol. Its IUPAC name is 3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole.

Molecular Properties

Compound Name3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole
PubChem CID122170462
Molecular FormulaC10H15F3N2O
Molecular Weight236.24 g/mol
Exact Mass236.11
IUPAC Name3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole
SMILESCCCOCc1ccn(CCC(F)(F)F)n1
InChIInChI=1S/C10H15F3N2O/c1-2-7-16-8-9-3-5-15(14-9)6-4-10(11,12)13/h3,5H,2,4,6-8H2,1H3
InChIKeyYPTXDRXXBXIASG-UHFFFAOYSA-N
XLogP2.76
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole?
The IUPAC name of 3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole (CID 122170462) is 3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole.
What is the SMILES notation for 3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole?
The canonical SMILES for 3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole is CCCOCc1ccn(CCC(F)(F)F)n1.
What is the InChIKey of 3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole?
The InChIKey is YPTXDRXXBXIASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O/c1-2-7-16-8-9-3-5-15(14-9)6-4-10(11,12)13/h3,5H,2,4,6-8H2,1H3.
What are the key properties of 3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole?
3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole has a molecular weight of 236.24 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole is sourced from PubChem (CID 122170462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).