(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one

C21H16F3N3O5 — CID 60591797

IUPAC(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cnn(-c3ccc(F)cc3)c2C)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C21H16F3N3O5/c1-12-16(11-25-26(12)15-6-4-14(22)5-7-15)18(28)8-3-13-9-19(31-2)20(32-21(23)24)10-17(13)27(29)30/h3-11,21H,1-2H3/b8-3+
InChIKeyUSZBJTNOLQYSEZ-FPYGCLRLSA-N
MW447.37 g/mol
LogP4.73
Rot. Bonds8

About (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one

(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one (PubChem CID 60591797) has the molecular formula C21H16F3N3O5 and a molecular weight of 447.37 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
PubChem CID60591797
Molecular FormulaC21H16F3N3O5
Molecular Weight447.37 g/mol
Exact Mass447.10
IUPAC Name(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cnn(-c3ccc(F)cc3)c2C)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C21H16F3N3O5/c1-12-16(11-25-26(12)15-6-4-14(22)5-7-15)18(28)8-3-13-9-19(31-2)20(32-21(23)24)10-17(13)27(29)30/h3-11,21H,1-2H3/b8-3+
InChIKeyUSZBJTNOLQYSEZ-FPYGCLRLSA-N
XLogP4.73
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.73
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one (CID 60591797) is (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one is COc1cc(/C=C/C(=O)c2cnn(-c3ccc(F)cc3)c2C)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one?
The InChIKey is USZBJTNOLQYSEZ-FPYGCLRLSA-N. The full InChI is InChI=1S/C21H16F3N3O5/c1-12-16(11-25-26(12)15-6-4-14(22)5-7-15)18(28)8-3-13-9-19(31-2)20(32-21(23)24)10-17(13)27(29)30/h3-11,21H,1-2H3/b8-3+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one?
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one has a molecular weight of 447.37 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 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]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 60591797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).