4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2,4,6-trifluorophenyl)methyl]aniline;2,4,6-trifluoro-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide

C47H34F15N9O — CID 158414463

IUPAC4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2,4,6-trifluorophenyl)methyl]aniline;2,4,6-trifluoro-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(N)cc1.Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2c(F)cc(F)cc2F)cc1.Cn1nc(C(F)(F)F)cc1-c1ccc(NCc2c(F)cc(F)cc2F)cc1
InChIInChI=1S/C18H11F6N3O.C18H13F6N3.C11H10F3N3/c1-27-14(8-15(26-27)18(22,23)24)9-2-4-11(5-3-9)25-17(28)16-12(20)6-10(19)7-13(16)21;1-27-16(8-17(26-27)18(22,23)24)10-2-4-12(5-3-10)25-9-13-14(20)6-11(19)7-15(13)21;1-17-9(6-10(16-17)11(12,13)14)7-2-4-8(15)5-3-7/h2-8H,1H3,(H,25,28);2-8,25H,9H2,1H3;2-6H,15H2,1H3
InChIKeyGZSDULCSSKRWBY-UHFFFAOYSA-N
MW1025.82 g/mol
LogP12.60
Rot. Bonds8

About 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2,4,6-trifluorophenyl)methyl]aniline;2,4,6-trifluoro-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide

4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2,4,6-trifluorophenyl)methyl]aniline;2,4,6-trifluoro-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide (PubChem CID 158414463) has the molecular formula C47H34F15N9O and a molecular weight of 1025.82 g/mol. Its IUPAC name is 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2,4,6-trifluorophenyl)methyl]aniline;2,4,6-trifluoro-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2,4,6-trifluorophenyl)methyl]aniline;2,4,6-trifluoro-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide
PubChem CID158414463
Molecular FormulaC47H34F15N9O
Molecular Weight1025.82 g/mol
Exact Mass1025.26
IUPAC Name4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2,4,6-trifluorophenyl)methyl]aniline;2,4,6-trifluoro-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(N)cc1.Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2c(F)cc(F)cc2F)cc1.Cn1nc(C(F)(F)F)cc1-c1ccc(NCc2c(F)cc(F)cc2F)cc1
InChIInChI=1S/C18H11F6N3O.C18H13F6N3.C11H10F3N3/c1-27-14(8-15(26-27)18(22,23)24)9-2-4-11(5-3-9)25-17(28)16-12(20)6-10(19)7-13(16)21;1-27-16(8-17(26-27)18(22,23)24)10-2-4-12(5-3-10)25-9-13-14(20)6-11(19)7-15(13)21;1-17-9(6-10(16-17)11(12,13)14)7-2-4-8(15)5-3-7/h2-8H,1H3,(H,25,28);2-8,25H,9H2,1H3;2-6H,15H2,1H3
InChIKeyGZSDULCSSKRWBY-UHFFFAOYSA-N
XLogP12.60
TPSA120.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.82
LogP ≤ 512.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2,4,6-trifluorophenyl)methyl]aniline;2,4,6-trifluoro-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide with MolForge

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Related Compounds

(2S)-N-[4-[1-methyl-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-3-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 58533055
N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]-5-methyl-1,3-diphenyl-1H-pyrazole-4-carboxamide
CID 4070961
2-(4-fluorophenyl)-N-[3-[[4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide
CID 15542820
N-(2,3-difluoro-4-methylphenyl)-4-[2-ethyl-5-(trifluoromethyl)pyrazol-3-yl]-3-fluorobenzamide
CID 54596275
N-(2-fluorophenyl)-5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]selenophene-2-carboxamide
CID 56941814
4-fluoro-N-[3-fluoro-4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-2-methylbenzamide
CID 89515284
2,4,6-trifluoro-N-(4-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)phenyl)benzamide
CID 89515380
N-(4-(3-(difluoromethyl)-1-methyl-1H-pyrazol-5-yl)-3-fluorophenyl)-4-fluoro-2-methylbenzamide
CID 89515913
N-[4-[3-[difluoro(iodo)methyl]-1-methylpyrazol-5-yl]-2-fluorophenyl]-2,6-difluorobenzamide
CID 89520222
2-fluoro-N-[3-fluoro-4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]benzamide
CID 89520325
2-fluoro-N-[3-fluoro-4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-6-methylbenzamide
CID 89520328
N-{3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl}(2,6-difluorophenyl)carboxamide
CID 89520367

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2,4,6-trifluorophenyl)methyl]aniline;2,4,6-trifluoro-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide?
The IUPAC name of 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2,4,6-trifluorophenyl)methyl]aniline;2,4,6-trifluoro-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide (CID 158414463) is 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2,4,6-trifluorophenyl)methyl]aniline;2,4,6-trifluoro-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide.
What is the SMILES notation for 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2,4,6-trifluorophenyl)methyl]aniline;2,4,6-trifluoro-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide?
The canonical SMILES for 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2,4,6-trifluorophenyl)methyl]aniline;2,4,6-trifluoro-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide is Cn1nc(C(F)(F)F)cc1-c1ccc(N)cc1.Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2c(F)cc(F)cc2F)cc1.Cn1nc(C(F)(F)F)cc1-c1ccc(NCc2c(F)cc(F)cc2F)cc1.
What is the InChIKey of 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2,4,6-trifluorophenyl)methyl]aniline;2,4,6-trifluoro-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide?
The InChIKey is GZSDULCSSKRWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6N3O.C18H13F6N3.C11H10F3N3/c1-27-14(8-15(26-27)18(22,23)24)9-2-4-11(5-3-9)25-17(28)16-12(20)6-10(19)7-13(16)21;1-27-16(8-17(26-27)18(22,23)24)10-2-4-12(5-3-10)25-9-13-14(20)6-11(19)7-15(13)21;1-17-9(6-10(16-17)11(12,13)14)7-2-4-8(15)5-3-7/h2-8H,1H3,(H,25,28);2-8,25H,9H2,1H3;2-6H,15H2,1H3.
What are the key properties of 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2,4,6-trifluorophenyl)methyl]aniline;2,4,6-trifluoro-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide?
4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2,4,6-trifluorophenyl)methyl]aniline;2,4,6-trifluoro-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide has a molecular weight of 1025.82 g/mol, XLogP of 12.60, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2,4,6-trifluorophenyl)methyl]aniline;2,4,6-trifluoro-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide is sourced from PubChem (CID 158414463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).