4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-(3-tert-butyl-2,6-difluorophenyl)-1-methylpyrazole;5-tert-butyl-2-(1-methylpyrazol-4-yl)pyridine;4-(3-tert-butylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole

C56H67ClF5N9 — CID 159940796

IUPAC4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-(3-tert-butyl-2,6-difluorophenyl)-1-methylpyrazole;5-tert-butyl-2-(1-methylpyrazol-4-yl)pyridine;4-(3-tert-butylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1cc(-c2c(F)ccc(C(C)(C)C)c2F)cn1.Cn1cc(-c2cc(Cl)cc(C(C)(C)C)c2)cn1.Cn1cc(-c2ccc(C(C)(C)C)cn2)cn1.Cn1cc(-c2cccc(C(C)(C)C)c2)c(C(F)(F)F)n1
InChIInChI=1S/C15H17F3N2.C14H17ClN2.C14H16F2N2.C13H17N3/c1-14(2,3)11-7-5-6-10(8-11)12-9-20(4)19-13(12)15(16,17)18;1-14(2,3)12-5-10(6-13(15)7-12)11-8-16-17(4)9-11;1-14(2,3)10-5-6-11(15)12(13(10)16)9-7-17-18(4)8-9;1-13(2,3)11-5-6-12(14-8-11)10-7-15-16(4)9-10/h5-9H,1-4H3;5-9H,1-4H3;5-8H,1-4H3;5-9H,1-4H3
InChIKeyOAVSGVXXDDKQOP-UHFFFAOYSA-N
MW996.66 g/mol
LogP14.88
Rot. Bonds4

About 4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-(3-tert-butyl-2,6-difluorophenyl)-1-methylpyrazole;5-tert-butyl-2-(1-methylpyrazol-4-yl)pyridine;4-(3-tert-butylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole

4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-(3-tert-butyl-2,6-difluorophenyl)-1-methylpyrazole;5-tert-butyl-2-(1-methylpyrazol-4-yl)pyridine;4-(3-tert-butylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 159940796) has the molecular formula C56H67ClF5N9 and a molecular weight of 996.66 g/mol. Its IUPAC name is 4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-(3-tert-butyl-2,6-difluorophenyl)-1-methylpyrazole;5-tert-butyl-2-(1-methylpyrazol-4-yl)pyridine;4-(3-tert-butylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-(3-tert-butyl-2,6-difluorophenyl)-1-methylpyrazole;5-tert-butyl-2-(1-methylpyrazol-4-yl)pyridine;4-(3-tert-butylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID159940796
Molecular FormulaC56H67ClF5N9
Molecular Weight996.66 g/mol
Exact Mass995.51
IUPAC Name4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-(3-tert-butyl-2,6-difluorophenyl)-1-methylpyrazole;5-tert-butyl-2-(1-methylpyrazol-4-yl)pyridine;4-(3-tert-butylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1cc(-c2c(F)ccc(C(C)(C)C)c2F)cn1.Cn1cc(-c2cc(Cl)cc(C(C)(C)C)c2)cn1.Cn1cc(-c2ccc(C(C)(C)C)cn2)cn1.Cn1cc(-c2cccc(C(C)(C)C)c2)c(C(F)(F)F)n1
InChIInChI=1S/C15H17F3N2.C14H17ClN2.C14H16F2N2.C13H17N3/c1-14(2,3)11-7-5-6-10(8-11)12-9-20(4)19-13(12)15(16,17)18;1-14(2,3)12-5-10(6-13(15)7-12)11-8-16-17(4)9-11;1-14(2,3)10-5-6-11(15)12(13(10)16)9-7-17-18(4)8-9;1-13(2,3)11-5-6-12(14-8-11)10-7-15-16(4)9-10/h5-9H,1-4H3;5-9H,1-4H3;5-8H,1-4H3;5-9H,1-4H3
InChIKeyOAVSGVXXDDKQOP-UHFFFAOYSA-N
XLogP14.88
TPSA84.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.66
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium
CID 167421589
4-[3-(3-Chloro-4-fluorophenyl)-1-methyl-5-(3-phenylpropyl)pyrazol-4-yl]pyridine
CID 21992379
3-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylpropan-1-amine
CID 56597604
4-[1-[1-(3-Chlorophenyl)ethyl]-3-(4-fluorophenyl)pyrazol-4-yl]pyridine
CID 67106024
4-[1-[2-(3-Chlorophenyl)ethyl]-3-(4-fluorophenyl)pyrazol-4-yl]pyridine
CID 67106626
1-[4-Chloro-2-[2-[3-chloro-5-[2-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-methyltriazole
CID 134535121
2-[4-[4-(3-Tert-butylphenyl)pyrazol-1-yl]-2-methylbutan-2-yl]-4-chloro-5-fluoropyridine
CID 155151514
4-(2-Chloro-4-propan-2-ylphenyl)-1-methylpyrazole;4-(3-chloro-4-propan-2-ylphenyl)-1-methylpyrazole;4-(2,3-difluoro-5-propan-2-ylphenyl)-1-methylpyrazole;4-(3-fluoro-5-propan-2-ylphenyl)-1-methylpyrazole;4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyrazole;4-(3-fluoro-4-propan-2-ylphenyl)-2-methyltriazole;4-(3-fluoro-4-propan-2-ylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole;1-methyl-4-(4-propan-2-ylphenyl)-5-(trifluoromethyl)pyrazole
CID 157185778
3-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylpropan-1-amine;2-[4-[5-[2-(2,5-difluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]ethanol;3-[4-[5-[2-(2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylpropan-1-amine;2-[4-[5-[2-(2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]ethanol;2-[4-[5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]ethanol
CID 157217318
3-(3-tert-butyl-2-methylphenyl)-1-(2,2-difluoropropyl)pyrazole;3-(3-tert-butyl-2-methylphenyl)-1-(2,2-dimethylpropyl)pyrazole;5-(3-tert-butyl-2-methylphenyl)-1-methyl-4H-pyrazol-1-ium;3-(3-tert-butyl-2-methylphenyl)-1-propylpyrazole
CID 157218474
2-[4-[5-[2-(5-Chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]ethanol;2-(2,5-difluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]pyridine;2-[4-[5-[2-(2,5-difluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]ethanol;2-[4-[5-[2-(2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]ethanol;2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]pyridine;2-[4-[5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]ethanol
CID 158673237
2-(5-Chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]pyridine;2-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]ethanol;2-(2,5-difluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]pyridine;2-[4-[5-[2-(2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]ethanol;2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]pyridine
CID 159074312

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-(3-tert-butyl-2,6-difluorophenyl)-1-methylpyrazole;5-tert-butyl-2-(1-methylpyrazol-4-yl)pyridine;4-(3-tert-butylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-(3-tert-butyl-2,6-difluorophenyl)-1-methylpyrazole;5-tert-butyl-2-(1-methylpyrazol-4-yl)pyridine;4-(3-tert-butylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole (CID 159940796) is 4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-(3-tert-butyl-2,6-difluorophenyl)-1-methylpyrazole;5-tert-butyl-2-(1-methylpyrazol-4-yl)pyridine;4-(3-tert-butylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-(3-tert-butyl-2,6-difluorophenyl)-1-methylpyrazole;5-tert-butyl-2-(1-methylpyrazol-4-yl)pyridine;4-(3-tert-butylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-(3-tert-butyl-2,6-difluorophenyl)-1-methylpyrazole;5-tert-butyl-2-(1-methylpyrazol-4-yl)pyridine;4-(3-tert-butylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole is Cn1cc(-c2c(F)ccc(C(C)(C)C)c2F)cn1.Cn1cc(-c2cc(Cl)cc(C(C)(C)C)c2)cn1.Cn1cc(-c2ccc(C(C)(C)C)cn2)cn1.Cn1cc(-c2cccc(C(C)(C)C)c2)c(C(F)(F)F)n1.
What is the InChIKey of 4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-(3-tert-butyl-2,6-difluorophenyl)-1-methylpyrazole;5-tert-butyl-2-(1-methylpyrazol-4-yl)pyridine;4-(3-tert-butylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is OAVSGVXXDDKQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2.C14H17ClN2.C14H16F2N2.C13H17N3/c1-14(2,3)11-7-5-6-10(8-11)12-9-20(4)19-13(12)15(16,17)18;1-14(2,3)12-5-10(6-13(15)7-12)11-8-16-17(4)9-11;1-14(2,3)10-5-6-11(15)12(13(10)16)9-7-17-18(4)8-9;1-13(2,3)11-5-6-12(14-8-11)10-7-15-16(4)9-10/h5-9H,1-4H3;5-9H,1-4H3;5-8H,1-4H3;5-9H,1-4H3.
What are the key properties of 4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-(3-tert-butyl-2,6-difluorophenyl)-1-methylpyrazole;5-tert-butyl-2-(1-methylpyrazol-4-yl)pyridine;4-(3-tert-butylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole?
4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-(3-tert-butyl-2,6-difluorophenyl)-1-methylpyrazole;5-tert-butyl-2-(1-methylpyrazol-4-yl)pyridine;4-(3-tert-butylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 996.66 g/mol, XLogP of 14.88, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-(3-tert-butyl-2,6-difluorophenyl)-1-methylpyrazole;5-tert-butyl-2-(1-methylpyrazol-4-yl)pyridine;4-(3-tert-butylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 159940796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).