methyl 5-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate

C22H18ClF2N3O3 — CID 38201554

IUPACmethyl 5-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)/C=C/c2c(C)nn(Cc3ccccc3)c2Cl)c(F)cc1F
InChIInChI=1S/C22H18ClF2N3O3/c1-13-15(21(23)28(27-13)12-14-6-4-3-5-7-14)8-9-20(29)26-19-10-16(22(30)31-2)17(24)11-18(19)25/h3-11H,12H2,1-2H3,(H,26,29)/b9-8+
InChIKeyXIJCEUDSRTZJEP-CMDGGOBGSA-N
MW445.85 g/mol
LogP4.61
Rot. Bonds6

About methyl 5-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate

methyl 5-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate (PubChem CID 38201554) has the molecular formula C22H18ClF2N3O3 and a molecular weight of 445.85 g/mol. Its IUPAC name is methyl 5-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate
PubChem CID38201554
Molecular FormulaC22H18ClF2N3O3
Molecular Weight445.85 g/mol
Exact Mass445.10
IUPAC Namemethyl 5-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)/C=C/c2c(C)nn(Cc3ccccc3)c2Cl)c(F)cc1F
InChIInChI=1S/C22H18ClF2N3O3/c1-13-15(21(23)28(27-13)12-14-6-4-3-5-7-14)8-9-20(29)26-19-10-16(22(30)31-2)17(24)11-18(19)25/h3-11H,12H2,1-2H3,(H,26,29)/b9-8+
InChIKeyXIJCEUDSRTZJEP-CMDGGOBGSA-N
XLogP4.61
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.85
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide
CID 8872138
(E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 26908817
2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-methylbenzamide
CID 34755012
(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide
CID 8864886
methyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2,4-difluorobenzoate
CID 24659361
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 9087844
4-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2-chloro-N-(2-methoxyethyl)benzamide
CID 98866937
(E)-N-(1,3-benzodioxol-5-yl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 8869926
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-propylprop-2-enamide
CID 25393440
3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(morpholine-4-carbonyl)phenyl]prop-2-enamide
CID 78846173
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 26362369
3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
CID 78772195

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate?
The IUPAC name of methyl 5-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate (CID 38201554) is methyl 5-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate.
What is the SMILES notation for methyl 5-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate?
The canonical SMILES for methyl 5-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate is COC(=O)c1cc(NC(=O)/C=C/c2c(C)nn(Cc3ccccc3)c2Cl)c(F)cc1F.
What is the InChIKey of methyl 5-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate?
The InChIKey is XIJCEUDSRTZJEP-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H18ClF2N3O3/c1-13-15(21(23)28(27-13)12-14-6-4-3-5-7-14)8-9-20(29)26-19-10-16(22(30)31-2)17(24)11-18(19)25/h3-11H,12H2,1-2H3,(H,26,29)/b9-8+.
What are the key properties of methyl 5-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate?
methyl 5-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate has a molecular weight of 445.85 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate is sourced from PubChem (CID 38201554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).