[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl] formate

C11H7F3N2O2 — CID 175295501

IUPAC[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl] formate
SMILESO=COc1ccccc1-c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C11H7F3N2O2/c12-11(13,14)10-8(5-15-16-10)7-3-1-2-4-9(7)18-6-17/h1-6H,(H,15,16)
InChIKeyDUGQONUMBBJBPC-UHFFFAOYSA-N
MW256.18 g/mol
LogP2.63
Rot. Bonds3

About [2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl] formate

[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl] formate (PubChem CID 175295501) has the molecular formula C11H7F3N2O2 and a molecular weight of 256.18 g/mol. Its IUPAC name is [2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl] formate.

Molecular Properties

Compound Name[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl] formate
PubChem CID175295501
Molecular FormulaC11H7F3N2O2
Molecular Weight256.18 g/mol
Exact Mass256.05
IUPAC Name[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl] formate
SMILESO=COc1ccccc1-c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C11H7F3N2O2/c12-11(13,14)10-8(5-15-16-10)7-3-1-2-4-9(7)18-6-17/h1-6H,(H,15,16)
InChIKeyDUGQONUMBBJBPC-UHFFFAOYSA-N
XLogP2.63
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 135084268
1H-indazol-4-yl formate
CID 134537782
4-(2-methoxyphenyl)-1H-pyrazole-5-carbaldehyde
CID 105422977
4-(3-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 134375602
[2-(4-methylphenyl)phenyl] formate
CID 1392745
4-benzyl-5-(trifluoromethyl)-1H-pyrazole
CID 121219370
2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]acetonitrile
CID 143374083
1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate
CID 174537215
5-bromo-4-(2-methoxyphenyl)-1H-pyrazole
CID 84707753
4-(4-pyrazol-1-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 175799310
2-methoxy-6-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethenyl]phenol
CID 70441484
9H-fluoren-9-ylmethyl N-[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]carbamate
CID 169469492

Frequently Asked Questions

What is the IUPAC name of [2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl] formate?
The IUPAC name of [2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl] formate (CID 175295501) is [2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl] formate.
What is the SMILES notation for [2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl] formate?
The canonical SMILES for [2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl] formate is O=COc1ccccc1-c1cn[nH]c1C(F)(F)F.
What is the InChIKey of [2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl] formate?
The InChIKey is DUGQONUMBBJBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2/c12-11(13,14)10-8(5-15-16-10)7-3-1-2-4-9(7)18-6-17/h1-6H,(H,15,16).
What are the key properties of [2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl] formate?
[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl] formate has a molecular weight of 256.18 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl] formate is sourced from PubChem (CID 175295501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).