(Z)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one

C23H22N4O5 — CID 2178024

IUPAC(Z)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H22N4O5/c1-31-21-9-7-17(15-20(21)27(29)30)23-18(8-10-22(28)25-11-13-32-14-12-25)16-26(24-23)19-5-3-2-4-6-19/h2-10,15-16H,11-14H2,1H3/b10-8-
InChIKeyVLZKCKGIQFYCNP-NTMALXAHSA-N
MW434.45 g/mol
LogP3.33
Rot. Bonds6

About (Z)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one

(Z)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 2178024) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is (Z)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID2178024
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name(Z)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H22N4O5/c1-31-21-9-7-17(15-20(21)27(29)30)23-18(8-10-22(28)25-11-13-32-14-12-25)16-26(24-23)19-5-3-2-4-6-19/h2-10,15-16H,11-14H2,1H3/b10-8-
InChIKeyVLZKCKGIQFYCNP-NTMALXAHSA-N
XLogP3.33
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.33
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 (Z)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of (Z)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one (CID 2178024) is (Z)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for (Z)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of (Z)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is VLZKCKGIQFYCNP-NTMALXAHSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-31-21-9-7-17(15-20(21)27(29)30)23-18(8-10-22(28)25-11-13-32-14-12-25)16-26(24-23)19-5-3-2-4-6-19/h2-10,15-16H,11-14H2,1H3/b10-8-.
What are the key properties of (Z)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one?
(Z)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 434.45 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 2178024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).