4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]aniline

C11H8F5N3O — CID 10493920

IUPAC4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESNc1ccc(-n2nc(C(F)(F)F)cc2OC(F)F)cc1
InChIInChI=1S/C11H8F5N3O/c12-10(13)20-9-5-8(11(14,15)16)18-19(9)7-3-1-6(17)2-4-7/h1-5,10H,17H2
InChIKeyCATQAUBXFFTILY-UHFFFAOYSA-N
MW293.20 g/mol
LogP3.07
Rot. Bonds3

About 4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]aniline

4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]aniline (PubChem CID 10493920) has the molecular formula C11H8F5N3O and a molecular weight of 293.20 g/mol. Its IUPAC name is 4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]aniline.

Molecular Properties

Compound Name4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]aniline
PubChem CID10493920
Molecular FormulaC11H8F5N3O
Molecular Weight293.20 g/mol
Exact Mass293.06
IUPAC Name4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESNc1ccc(-n2nc(C(F)(F)F)cc2OC(F)F)cc1
InChIInChI=1S/C11H8F5N3O/c12-10(13)20-9-5-8(11(14,15)16)18-19(9)7-3-1-6(17)2-4-7/h1-5,10H,17H2
InChIKeyCATQAUBXFFTILY-UHFFFAOYSA-N
XLogP3.07
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-5-methoxy-3-methyl-1H-pyrazole
CID 2318102
5-Ethoxy-3-methyl-1-phenylpyrazole
CID 555100
1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl N-(4-fluorophenyl)carbamate
CID 1480839
5-Methoxy-3-methyl-1-phenyl-1H-pyrazole
CID 13434128
1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl N-phenylcarbamate
CID 1476826
Pyrazole, 5-(2-chloroethoxy)-3-methyl-1-phenyl-
CID 199977
Pyrazole, 5-(3-chloropropoxy)-3-methyl-1-phenyl-
CID 203733
Pyrazole, 3-methyl-5-(2-(methylamino)ethoxy)-1-phenyl-
CID 203736
5-(3-(Dimethylamino)propoxy)-3-methyl-1-phenylpyrazole
CID 203739
Pyrazole, 5-(3-(diethylamino)propoxy)-3-methyl-1-phenyl-
CID 203740
Pyrazole, 5-(3-(dipropylamino)propoxy)-3-methyl-1-phenyl-
CID 203774
4-Bromo-5-methoxy-3-methyl-1-phenylpyrazole
CID 127031492

Frequently Asked Questions

What is the IUPAC name of 4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The IUPAC name of 4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]aniline (CID 10493920) is 4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]aniline.
What is the SMILES notation for 4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The canonical SMILES for 4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]aniline is Nc1ccc(-n2nc(C(F)(F)F)cc2OC(F)F)cc1.
What is the InChIKey of 4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The InChIKey is CATQAUBXFFTILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F5N3O/c12-10(13)20-9-5-8(11(14,15)16)18-19(9)7-3-1-6(17)2-4-7/h1-5,10H,17H2.
What are the key properties of 4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]aniline?
4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]aniline has a molecular weight of 293.20 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]aniline is sourced from PubChem (CID 10493920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).