N-[(2-chlorophenyl)methyl]-2-ethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline

C20H19ClF3N3 — CID 123929293

IUPACN-[(2-chlorophenyl)methyl]-2-ethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline
SMILESCCc1cc(-c2cc(C(F)(F)F)nn2C)ccc1NCc1ccccc1Cl
InChIInChI=1S/C20H19ClF3N3/c1-3-13-10-14(18-11-19(20(22,23)24)26-27(18)2)8-9-17(13)25-12-15-6-4-5-7-16(15)21/h4-11,25H,3,12H2,1-2H3
InChIKeyXNNVJNUOGGVRND-UHFFFAOYSA-N
MW393.84 g/mol
LogP5.93
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-2-ethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline

N-[(2-chlorophenyl)methyl]-2-ethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline (PubChem CID 123929293) has the molecular formula C20H19ClF3N3 and a molecular weight of 393.84 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-ethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-ethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline
PubChem CID123929293
Molecular FormulaC20H19ClF3N3
Molecular Weight393.84 g/mol
Exact Mass393.12
IUPAC NameN-[(2-chlorophenyl)methyl]-2-ethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline
SMILESCCc1cc(-c2cc(C(F)(F)F)nn2C)ccc1NCc1ccccc1Cl
InChIInChI=1S/C20H19ClF3N3/c1-3-13-10-14(18-11-19(20(22,23)24)26-27(18)2)8-9-17(13)25-12-15-6-4-5-7-16(15)21/h4-11,25H,3,12H2,1-2H3
InChIKeyXNNVJNUOGGVRND-UHFFFAOYSA-N
XLogP5.93
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.84
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[2-methoxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide
CID 67468607
N-[(2-chlorophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine
CID 103909171
2-chloro-N-[(2-ethylphenyl)methyl]-4-(trifluoromethyl)aniline
CID 63442300
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(2-chlorophenyl)acetamide
CID 60594734
[2-chloro-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]phenyl]methanol
CID 138020728
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19412076
1-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-phenylhydrazine
CID 169386944
ethane;1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-2-one
CID 178058226
N-[(2-chlorophenyl)methyl]-1,5-dimethylpyrazol-4-amine
CID 115899733
6-N-[(2-fluorophenyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridine-2,6-diamine
CID 71105505
N-[(2-chlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 47000839
2-chloro-N-[(2-chlorophenyl)methyl]-4-fluoroaniline
CID 28878906

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-ethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-ethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline (CID 123929293) is N-[(2-chlorophenyl)methyl]-2-ethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-ethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-ethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline is CCc1cc(-c2cc(C(F)(F)F)nn2C)ccc1NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-ethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline?
The InChIKey is XNNVJNUOGGVRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3/c1-3-13-10-14(18-11-19(20(22,23)24)26-27(18)2)8-9-17(13)25-12-15-6-4-5-7-16(15)21/h4-11,25H,3,12H2,1-2H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-2-ethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline?
N-[(2-chlorophenyl)methyl]-2-ethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline has a molecular weight of 393.84 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-ethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline is sourced from PubChem (CID 123929293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).