N-[2-ethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-6-methylphenyl]-3-nitroso-4-pyrazol-1-ylbenzamide

C23H20F6N4O2 — CID 129016762

IUPACN-[2-ethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-6-methylphenyl]-3-nitroso-4-pyrazol-1-ylbenzamide
SMILESCCc1cc(C(F)(C(C)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(-n2cccn2)c(N=O)c1
InChIInChI=1S/C23H20F6N4O2/c1-4-14-11-16(22(26,21(3,24)25)23(27,28)29)10-13(2)19(14)31-20(34)15-6-7-18(17(12-15)32-35)33-9-5-8-30-33/h5-12H,4H2,1-3H3,(H,31,34)
InChIKeyIJNWKUBWYKQIFB-UHFFFAOYSA-N
MW498.43 g/mol
LogP6.78
Rot. Bonds7

About N-[2-ethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-6-methylphenyl]-3-nitroso-4-pyrazol-1-ylbenzamide

N-[2-ethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-6-methylphenyl]-3-nitroso-4-pyrazol-1-ylbenzamide (PubChem CID 129016762) has the molecular formula C23H20F6N4O2 and a molecular weight of 498.43 g/mol. Its IUPAC name is N-[2-ethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-6-methylphenyl]-3-nitroso-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-ethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-6-methylphenyl]-3-nitroso-4-pyrazol-1-ylbenzamide
PubChem CID129016762
Molecular FormulaC23H20F6N4O2
Molecular Weight498.43 g/mol
Exact Mass498.15
IUPAC NameN-[2-ethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-6-methylphenyl]-3-nitroso-4-pyrazol-1-ylbenzamide
SMILESCCc1cc(C(F)(C(C)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(-n2cccn2)c(N=O)c1
InChIInChI=1S/C23H20F6N4O2/c1-4-14-11-16(22(26,21(3,24)25)23(27,28)29)10-13(2)19(14)31-20(34)15-6-7-18(17(12-15)32-35)33-9-5-8-30-33/h5-12H,4H2,1-3H3,(H,31,34)
InChIKeyIJNWKUBWYKQIFB-UHFFFAOYSA-N
XLogP6.78
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.43
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-N-[2-ethyl-4-(1,1,1,2,3,3-hexafluoropentan-2-yl)-6-methylphenyl]-3-pyrazol-1-ylbenzamide
CID 123516137
3-(aminomethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 87221503
4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
CID 86666624
N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 86666614
3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide
CID 87221630
tert-butyl N-[[5-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]-2-(1,2,4-triazol-1-yl)phenyl]methyl]carbamate
CID 88539122
N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-1-nitroso-2,3-dihydro-1H-indene-5-carboxamide
CID 123637666
3-bromo-4-(chloromethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
CID 88531405
2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]quinoline-6-carboxamide
CID 89106196
1-ethyl-N-[2-ethyl-6-methyl-4-(2,2,3,4,4-pentafluoropentan-3-yl)phenyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 129016497
3-chloro-N-[3-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 42641000
3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide
CID 88531281

Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-6-methylphenyl]-3-nitroso-4-pyrazol-1-ylbenzamide?
The IUPAC name of N-[2-ethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-6-methylphenyl]-3-nitroso-4-pyrazol-1-ylbenzamide (CID 129016762) is N-[2-ethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-6-methylphenyl]-3-nitroso-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-[2-ethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-6-methylphenyl]-3-nitroso-4-pyrazol-1-ylbenzamide?
The canonical SMILES for N-[2-ethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-6-methylphenyl]-3-nitroso-4-pyrazol-1-ylbenzamide is CCc1cc(C(F)(C(C)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(-n2cccn2)c(N=O)c1.
What is the InChIKey of N-[2-ethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-6-methylphenyl]-3-nitroso-4-pyrazol-1-ylbenzamide?
The InChIKey is IJNWKUBWYKQIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N4O2/c1-4-14-11-16(22(26,21(3,24)25)23(27,28)29)10-13(2)19(14)31-20(34)15-6-7-18(17(12-15)32-35)33-9-5-8-30-33/h5-12H,4H2,1-3H3,(H,31,34).
What are the key properties of N-[2-ethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-6-methylphenyl]-3-nitroso-4-pyrazol-1-ylbenzamide?
N-[2-ethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-6-methylphenyl]-3-nitroso-4-pyrazol-1-ylbenzamide has a molecular weight of 498.43 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-6-methylphenyl]-3-nitroso-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 129016762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).