(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide

C21H18F2N4O5 — CID 24617871

IUPAC(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2cnn(-c3ccccc3)c2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C21H18F2N4O5/c1-31-18-9-15(17(27(29)30)10-19(18)32-21(22)23)7-8-20(28)24-11-14-12-25-26(13-14)16-5-3-2-4-6-16/h2-10,12-13,21H,11H2,1H3,(H,24,28)/b8-7+
InChIKeyYQEHFYMROXZYRR-BQYQJAHWSA-N
MW444.39 g/mol
LogP3.72
Rot. Bonds9

About (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide

(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide (PubChem CID 24617871) has the molecular formula C21H18F2N4O5 and a molecular weight of 444.39 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
PubChem CID24617871
Molecular FormulaC21H18F2N4O5
Molecular Weight444.39 g/mol
Exact Mass444.12
IUPAC Name(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2cnn(-c3ccccc3)c2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C21H18F2N4O5/c1-31-18-9-15(17(27(29)30)10-19(18)32-21(22)23)7-8-20(28)24-11-14-12-25-26(13-14)16-5-3-2-4-6-16/h2-10,12-13,21H,11H2,1H3,(H,24,28)/b8-7+
InChIKeyYQEHFYMROXZYRR-BQYQJAHWSA-N
XLogP3.72
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 86968467
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 42033430
4-ethoxy-5-methoxy-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 42044515
4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 42031359
N-benzyl-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 3908771
3-[2-(difluoromethoxy)phenyl]-N-[(3-nitrophenyl)methyl]prop-2-enamide
CID 103598747
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 24580410
(E)-N-(4-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enamide
CID 24580445
(E)-1-(4-bromophenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-en-1-one
CID 24582561
4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 16962865
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(3-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 43049975
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24582970

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide (CID 24617871) is (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide is COc1cc(/C=C/C(=O)NCc2cnn(-c3ccccc3)c2)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide?
The InChIKey is YQEHFYMROXZYRR-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H18F2N4O5/c1-31-18-9-15(17(27(29)30)10-19(18)32-21(22)23)7-8-20(28)24-11-14-12-25-26(13-14)16-5-3-2-4-6-16/h2-10,12-13,21H,11H2,1H3,(H,24,28)/b8-7+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide?
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide has a molecular weight of 444.39 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 24617871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).