4-[2-(3-acetylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C21H17F6N3O2 — CID 3333524

IUPAC4-[2-(3-acetylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCC(=O)c1cccc(NC(c2c(C)[nH]n(-c3ccccc3)c2=O)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C21H17F6N3O2/c1-12-17(18(32)30(29-12)16-9-4-3-5-10-16)19(20(22,23)24,21(25,26)27)28-15-8-6-7-14(11-15)13(2)31/h3-11,28-29H,1-2H3
InChIKeyITQRKDKLGXXYHF-UHFFFAOYSA-N
MW457.37 g/mol
LogP5.11
Rot. Bonds5

About 4-[2-(3-acetylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[2-(3-acetylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 3333524) has the molecular formula C21H17F6N3O2 and a molecular weight of 457.37 g/mol. Its IUPAC name is 4-[2-(3-acetylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-(3-acetylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID3333524
Molecular FormulaC21H17F6N3O2
Molecular Weight457.37 g/mol
Exact Mass457.12
IUPAC Name4-[2-(3-acetylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCC(=O)c1cccc(NC(c2c(C)[nH]n(-c3ccccc3)c2=O)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C21H17F6N3O2/c1-12-17(18(32)30(29-12)16-9-4-3-5-10-16)19(20(22,23)24,21(25,26)27)28-15-8-6-7-14(11-15)13(2)31/h3-11,28-29H,1-2H3
InChIKeyITQRKDKLGXXYHF-UHFFFAOYSA-N
XLogP5.11
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.37
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(Z)-N-anilino-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 136900785
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CID 57362468
2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propane-2-sulfonic acid
CID 156786601
bis(4-benzoyl-5-methyl-2-phenyl-1H-pyrazol-3-one);diphenyltin
CID 50897176
4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 23468170
4-[(E)-3-chlorobut-2-enoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 6165996
4-(hydroxymethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 117123353
N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]-3-nitrobenzamide
CID 135411764
N-[3-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl]acetamide
CID 608904
1-[3-(2,2,2-trifluoroethylamino)phenyl]ethanone
CID 84682465
2-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]hydrazinyl]benzoic acid
CID 135921649
N-(3-acetylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide
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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-acetylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-(3-acetylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 3333524) is 4-[2-(3-acetylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-(3-acetylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-(3-acetylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-2-phenyl-1H-pyrazol-3-one is CC(=O)c1cccc(NC(c2c(C)[nH]n(-c3ccccc3)c2=O)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 4-[2-(3-acetylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is ITQRKDKLGXXYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N3O2/c1-12-17(18(32)30(29-12)16-9-4-3-5-10-16)19(20(22,23)24,21(25,26)27)28-15-8-6-7-14(11-15)13(2)31/h3-11,28-29H,1-2H3.
What are the key properties of 4-[2-(3-acetylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[2-(3-acetylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 457.37 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-acetylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 3333524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).