4-[5-(3,4-dimethylphenyl)-4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]aniline

C20H20F3N3 — CID 89423465

IUPAC4-[5-(3,4-dimethylphenyl)-4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESCCc1c(C(F)(F)F)nn(-c2ccc(N)cc2)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C20H20F3N3/c1-4-17-18(14-6-5-12(2)13(3)11-14)26(25-19(17)20(21,22)23)16-9-7-15(24)8-10-16/h5-11H,4,24H2,1-3H3
InChIKeySOKVMAGLVUSQCD-UHFFFAOYSA-N
MW359.40 g/mol
LogP5.32
Rot. Bonds3

About 4-[5-(3,4-dimethylphenyl)-4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]aniline

4-[5-(3,4-dimethylphenyl)-4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]aniline (PubChem CID 89423465) has the molecular formula C20H20F3N3 and a molecular weight of 359.40 g/mol. Its IUPAC name is 4-[5-(3,4-dimethylphenyl)-4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]aniline.

Molecular Properties

Compound Name4-[5-(3,4-dimethylphenyl)-4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
PubChem CID89423465
Molecular FormulaC20H20F3N3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name4-[5-(3,4-dimethylphenyl)-4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESCCc1c(C(F)(F)F)nn(-c2ccc(N)cc2)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C20H20F3N3/c1-4-17-18(14-6-5-12(2)13(3)11-14)26(25-19(17)20(21,22)23)16-9-7-15(24)8-10-16/h5-11H,4,24H2,1-3H3
InChIKeySOKVMAGLVUSQCD-UHFFFAOYSA-N
XLogP5.32
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.40
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 19616585
4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenol
CID 136639545
4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 132586087
[5-chloro-1-(3-chloro-4-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methanol
CID 43333653
1-(4-fluorophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 163213042
[1-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanamine
CID 82527606
4-(4-bromophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-amine
CID 100560964
[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
CID 21090692
5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)triazol-4-amine
CID 82370210
5-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 81253459
4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzonitrile
CID 170641587
4-(4-methoxyphenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-amine
CID 100561110

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dimethylphenyl)-4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The IUPAC name of 4-[5-(3,4-dimethylphenyl)-4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]aniline (CID 89423465) is 4-[5-(3,4-dimethylphenyl)-4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]aniline.
What is the SMILES notation for 4-[5-(3,4-dimethylphenyl)-4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The canonical SMILES for 4-[5-(3,4-dimethylphenyl)-4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]aniline is CCc1c(C(F)(F)F)nn(-c2ccc(N)cc2)c1-c1ccc(C)c(C)c1.
What is the InChIKey of 4-[5-(3,4-dimethylphenyl)-4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The InChIKey is SOKVMAGLVUSQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3/c1-4-17-18(14-6-5-12(2)13(3)11-14)26(25-19(17)20(21,22)23)16-9-7-15(24)8-10-16/h5-11H,4,24H2,1-3H3.
What are the key properties of 4-[5-(3,4-dimethylphenyl)-4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]aniline?
4-[5-(3,4-dimethylphenyl)-4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]aniline has a molecular weight of 359.40 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-dimethylphenyl)-4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]aniline is sourced from PubChem (CID 89423465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).