(E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one

C21H18F2N2O — CID 8853634

IUPAC(E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one
SMILESCc1nn(Cc2ccccc2)c(C)c1/C=C/C(=O)c1c(F)cccc1F
InChIInChI=1S/C21H18F2N2O/c1-14-17(11-12-20(26)21-18(22)9-6-10-19(21)23)15(2)25(24-14)13-16-7-4-3-5-8-16/h3-12H,13H2,1-2H3/b12-11+
InChIKeyAQMYSPDKLJYYJJ-VAWYXSNFSA-N
MW352.38 g/mol
LogP4.72
Rot. Bonds5

About (E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one

(E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one (PubChem CID 8853634) has the molecular formula C21H18F2N2O and a molecular weight of 352.38 g/mol. Its IUPAC name is (E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one
PubChem CID8853634
Molecular FormulaC21H18F2N2O
Molecular Weight352.38 g/mol
Exact Mass352.14
IUPAC Name(E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one
SMILESCc1nn(Cc2ccccc2)c(C)c1/C=C/C(=O)c1c(F)cccc1F
InChIInChI=1S/C21H18F2N2O/c1-14-17(11-12-20(26)21-18(22)9-6-10-19(21)23)15(2)25(24-14)13-16-7-4-3-5-8-16/h3-12H,13H2,1-2H3/b12-11+
InChIKeyAQMYSPDKLJYYJJ-VAWYXSNFSA-N
XLogP4.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 8856842
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid
CID 3838115
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
(E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 2113378
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 9087844
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]indene-1,3-dione
CID 8855141
(E)-N-benzyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 9070935
(E)-3-(2-chloro-6-fluorophenyl)-N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 6003432
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48550797
3-[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135789479
(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 8855271
(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide
CID 26925883

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one (CID 8853634) is (E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one is Cc1nn(Cc2ccccc2)c(C)c1/C=C/C(=O)c1c(F)cccc1F.
What is the InChIKey of (E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one?
The InChIKey is AQMYSPDKLJYYJJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H18F2N2O/c1-14-17(11-12-20(26)21-18(22)9-6-10-19(21)23)15(2)25(24-14)13-16-7-4-3-5-8-16/h3-12H,13H2,1-2H3/b12-11+.
What are the key properties of (E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one?
(E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one has a molecular weight of 352.38 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 8853634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).