[2-(trifluoromethoxy)phenyl] 1H-pyrazole-4-carboxylate

C11H7F3N2O3 — CID 91617400

IUPAC[2-(trifluoromethoxy)phenyl] 1H-pyrazole-4-carboxylate
SMILESO=C(Oc1ccccc1OC(F)(F)F)c1cn[nH]c1
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)19-9-4-2-1-3-8(9)18-10(17)7-5-15-16-6-7/h1-6H,(H,15,16)
InChIKeyXXLTTXBUFKRRMY-UHFFFAOYSA-N
MW272.18 g/mol
LogP2.53
Rot. Bonds3

About [2-(trifluoromethoxy)phenyl] 1H-pyrazole-4-carboxylate

[2-(trifluoromethoxy)phenyl] 1H-pyrazole-4-carboxylate (PubChem CID 91617400) has the molecular formula C11H7F3N2O3 and a molecular weight of 272.18 g/mol. Its IUPAC name is [2-(trifluoromethoxy)phenyl] 1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(trifluoromethoxy)phenyl] 1H-pyrazole-4-carboxylate
PubChem CID91617400
Molecular FormulaC11H7F3N2O3
Molecular Weight272.18 g/mol
Exact Mass272.04
IUPAC Name[2-(trifluoromethoxy)phenyl] 1H-pyrazole-4-carboxylate
SMILESO=C(Oc1ccccc1OC(F)(F)F)c1cn[nH]c1
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)19-9-4-2-1-3-8(9)18-10(17)7-5-15-16-6-7/h1-6H,(H,15,16)
InChIKeyXXLTTXBUFKRRMY-UHFFFAOYSA-N
XLogP2.53
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1'-biphenyl;1H-pyrazole-4-carboxylic acid
CID 174549256
[2-(trifluoromethoxy)phenyl] 2-methylidenebutanoate
CID 118040117
[2-(trifluoromethoxy)phenyl] 2-ethylbutanoate
CID 118039984
N-[2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxamide
CID 47355443
methyl 2-[methyl(1H-pyrazole-4-carbonyl)amino]benzoate
CID 43623067
pyridazin-4-yl-[2-(trifluoromethoxy)phenyl]methanone
CID 105094681
pyridin-4-yl-[2-(trifluoromethoxy)phenyl]methanone
CID 62789914
ethyl 1H-pyrazole-4-carboxylate
CID 171406382
[2-(3,4-dihydroxybenzoyl)oxyphenyl] 3,4-dihydroxybenzoate
CID 59350326
2-(trifluoromethoxy)benzoate
CID 6933714
(2-hydroxyphenyl) 4-fluorobenzoate
CID 91711747
N,N-dimethyl-2-(trifluoromethoxy)benzamide
CID 133060382

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethoxy)phenyl] 1H-pyrazole-4-carboxylate?
The IUPAC name of [2-(trifluoromethoxy)phenyl] 1H-pyrazole-4-carboxylate (CID 91617400) is [2-(trifluoromethoxy)phenyl] 1H-pyrazole-4-carboxylate.
What is the SMILES notation for [2-(trifluoromethoxy)phenyl] 1H-pyrazole-4-carboxylate?
The canonical SMILES for [2-(trifluoromethoxy)phenyl] 1H-pyrazole-4-carboxylate is O=C(Oc1ccccc1OC(F)(F)F)c1cn[nH]c1.
What is the InChIKey of [2-(trifluoromethoxy)phenyl] 1H-pyrazole-4-carboxylate?
The InChIKey is XXLTTXBUFKRRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3/c12-11(13,14)19-9-4-2-1-3-8(9)18-10(17)7-5-15-16-6-7/h1-6H,(H,15,16).
What are the key properties of [2-(trifluoromethoxy)phenyl] 1H-pyrazole-4-carboxylate?
[2-(trifluoromethoxy)phenyl] 1H-pyrazole-4-carboxylate has a molecular weight of 272.18 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethoxy)phenyl] 1H-pyrazole-4-carboxylate is sourced from PubChem (CID 91617400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).