1-[4-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl formate

C14H13F3N2O2 — CID 174599566

IUPAC1-[4-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl formate
SMILESCc1c(-c2cccc(C(F)(F)F)c2)n[nH]c1C(C)OC=O
InChIInChI=1S/C14H13F3N2O2/c1-8-12(9(2)21-7-20)18-19-13(8)10-4-3-5-11(6-10)14(15,16)17/h3-7,9H,1-2H3,(H,18,19)
InChIKeyGREPPYYWGRPECC-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.64
Rot. Bonds4

About 1-[4-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl formate

1-[4-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl formate (PubChem CID 174599566) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 1-[4-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl formate.

Molecular Properties

Compound Name1-[4-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl formate
PubChem CID174599566
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name1-[4-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl formate
SMILESCc1c(-c2cccc(C(F)(F)F)c2)n[nH]c1C(C)OC=O
InChIInChI=1S/C14H13F3N2O2/c1-8-12(9(2)21-7-20)18-19-13(8)10-4-3-5-11(6-10)14(15,16)17/h3-7,9H,1-2H3,(H,18,19)
InChIKeyGREPPYYWGRPECC-UHFFFAOYSA-N
XLogP3.64
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl formate?
The IUPAC name of 1-[4-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl formate (CID 174599566) is 1-[4-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl formate.
What is the SMILES notation for 1-[4-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl formate?
The canonical SMILES for 1-[4-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl formate is Cc1c(-c2cccc(C(F)(F)F)c2)n[nH]c1C(C)OC=O.
What is the InChIKey of 1-[4-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl formate?
The InChIKey is GREPPYYWGRPECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-8-12(9(2)21-7-20)18-19-13(8)10-4-3-5-11(6-10)14(15,16)17/h3-7,9H,1-2H3,(H,18,19).
What are the key properties of 1-[4-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl formate?
1-[4-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl formate has a molecular weight of 298.26 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl formate is sourced from PubChem (CID 174599566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).