[2-amino-5-(trifluoromethyl)phenyl]-(4-chloro-1-ethylpyrazol-5-yl)methanone

C13H11ClF3N3O — CID 114642238

IUPAC[2-amino-5-(trifluoromethyl)phenyl]-(4-chloro-1-ethylpyrazol-5-yl)methanone
SMILESCCn1ncc(Cl)c1C(=O)c1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C13H11ClF3N3O/c1-2-20-11(9(14)6-19-20)12(21)8-5-7(13(15,16)17)3-4-10(8)18/h3-6H,2,18H2,1H3
InChIKeyMAKMGTFSEJCBJR-UHFFFAOYSA-N
MW317.70 g/mol
LogP3.39
Rot. Bonds3

About [2-amino-5-(trifluoromethyl)phenyl]-(4-chloro-1-ethylpyrazol-5-yl)methanone

[2-amino-5-(trifluoromethyl)phenyl]-(4-chloro-1-ethylpyrazol-5-yl)methanone (PubChem CID 114642238) has the molecular formula C13H11ClF3N3O and a molecular weight of 317.70 g/mol. Its IUPAC name is [2-amino-5-(trifluoromethyl)phenyl]-(4-chloro-1-ethylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[2-amino-5-(trifluoromethyl)phenyl]-(4-chloro-1-ethylpyrazol-5-yl)methanone
PubChem CID114642238
Molecular FormulaC13H11ClF3N3O
Molecular Weight317.70 g/mol
Exact Mass317.05
IUPAC Name[2-amino-5-(trifluoromethyl)phenyl]-(4-chloro-1-ethylpyrazol-5-yl)methanone
SMILESCCn1ncc(Cl)c1C(=O)c1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C13H11ClF3N3O/c1-2-20-11(9(14)6-19-20)12(21)8-5-7(13(15,16)17)3-4-10(8)18/h3-6H,2,18H2,1H3
InChIKeyMAKMGTFSEJCBJR-UHFFFAOYSA-N
XLogP3.39
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.70
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-1-ethylpyrazol-5-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 57229861
(2-bromo-3-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone
CID 115803888
(4-chloro-1-ethylpyrazol-5-yl)-(2,4-dibromophenyl)methanone
CID 114019163
(4-chloro-1-ethylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methanone
CID 115803927
(4-aminophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone
CID 114668108
(4-amino-3,5-dichlorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone
CID 114671121
(4-chloro-1-ethylpyrazol-5-yl)-(2-methoxyphenyl)methanone
CID 57214416
(4-chloro-1-ethylpyrazol-5-yl)-(2,5-dibromothiophen-3-yl)methanone
CID 107967803
(3-amino-5-bromophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone
CID 114670517
(4-bromo-1-ethylpyrazol-5-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 114638877
(4-chloro-1-ethylpyrazol-5-yl)-(3-chlorophenyl)methanone
CID 54068469
(4-chloro-1-ethylpyrazol-5-yl)-(2,5-dichlorothiophen-3-yl)methanone
CID 107967804

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(trifluoromethyl)phenyl]-(4-chloro-1-ethylpyrazol-5-yl)methanone?
The IUPAC name of [2-amino-5-(trifluoromethyl)phenyl]-(4-chloro-1-ethylpyrazol-5-yl)methanone (CID 114642238) is [2-amino-5-(trifluoromethyl)phenyl]-(4-chloro-1-ethylpyrazol-5-yl)methanone.
What is the SMILES notation for [2-amino-5-(trifluoromethyl)phenyl]-(4-chloro-1-ethylpyrazol-5-yl)methanone?
The canonical SMILES for [2-amino-5-(trifluoromethyl)phenyl]-(4-chloro-1-ethylpyrazol-5-yl)methanone is CCn1ncc(Cl)c1C(=O)c1cc(C(F)(F)F)ccc1N.
What is the InChIKey of [2-amino-5-(trifluoromethyl)phenyl]-(4-chloro-1-ethylpyrazol-5-yl)methanone?
The InChIKey is MAKMGTFSEJCBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O/c1-2-20-11(9(14)6-19-20)12(21)8-5-7(13(15,16)17)3-4-10(8)18/h3-6H,2,18H2,1H3.
What are the key properties of [2-amino-5-(trifluoromethyl)phenyl]-(4-chloro-1-ethylpyrazol-5-yl)methanone?
[2-amino-5-(trifluoromethyl)phenyl]-(4-chloro-1-ethylpyrazol-5-yl)methanone has a molecular weight of 317.70 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(trifluoromethyl)phenyl]-(4-chloro-1-ethylpyrazol-5-yl)methanone is sourced from PubChem (CID 114642238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).