1-(3,5-dimethyl-4-pentylpyrazol-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone

C19H23F3N2O3 — CID 3288069

IUPAC1-(3,5-dimethyl-4-pentylpyrazol-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone
SMILESCCCCCc1c(C)nn(C(=O)COc2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C19H23F3N2O3/c1-4-5-6-7-17-13(2)23-24(14(17)3)18(25)12-26-15-8-10-16(11-9-15)27-19(20,21)22/h8-11H,4-7,12H2,1-3H3
InChIKeyOTXPWSWOMKNPHM-UHFFFAOYSA-N
MW384.40 g/mol
LogP4.85
Rot. Bonds8

About 1-(3,5-dimethyl-4-pentylpyrazol-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone

1-(3,5-dimethyl-4-pentylpyrazol-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone (PubChem CID 3288069) has the molecular formula C19H23F3N2O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 1-(3,5-dimethyl-4-pentylpyrazol-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone.

Molecular Properties

Compound Name1-(3,5-dimethyl-4-pentylpyrazol-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone
PubChem CID3288069
Molecular FormulaC19H23F3N2O3
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC Name1-(3,5-dimethyl-4-pentylpyrazol-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone
SMILESCCCCCc1c(C)nn(C(=O)COc2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C19H23F3N2O3/c1-4-5-6-7-17-13(2)23-24(14(17)3)18(25)12-26-15-8-10-16(11-9-15)27-19(20,21)22/h8-11H,4-7,12H2,1-3H3
InChIKeyOTXPWSWOMKNPHM-UHFFFAOYSA-N
XLogP4.85
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(3,5-dimethyl-4-pentylpyrazol-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone?
The IUPAC name of 1-(3,5-dimethyl-4-pentylpyrazol-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone (CID 3288069) is 1-(3,5-dimethyl-4-pentylpyrazol-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone.
What is the SMILES notation for 1-(3,5-dimethyl-4-pentylpyrazol-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone?
The canonical SMILES for 1-(3,5-dimethyl-4-pentylpyrazol-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone is CCCCCc1c(C)nn(C(=O)COc2ccc(OC(F)(F)F)cc2)c1C.
What is the InChIKey of 1-(3,5-dimethyl-4-pentylpyrazol-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone?
The InChIKey is OTXPWSWOMKNPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O3/c1-4-5-6-7-17-13(2)23-24(14(17)3)18(25)12-26-15-8-10-16(11-9-15)27-19(20,21)22/h8-11H,4-7,12H2,1-3H3.
What are the key properties of 1-(3,5-dimethyl-4-pentylpyrazol-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone?
1-(3,5-dimethyl-4-pentylpyrazol-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone has a molecular weight of 384.40 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-4-pentylpyrazol-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone is sourced from PubChem (CID 3288069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).