1-morpholin-4-yl-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one

C22H20N4O4 — CID 1290718

IUPAC1-morpholin-4-yl-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)N1CCOCC1
InChIInChI=1S/C22H20N4O4/c27-21(24-11-13-30-14-12-24)10-9-18-16-25(19-6-2-1-3-7-19)23-22(18)17-5-4-8-20(15-17)26(28)29/h1-10,15-16H,11-14H2
InChIKeyMHCQRSCBYNILHQ-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.32
Rot. Bonds5

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

1-morpholin-4-yl-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (PubChem CID 1290718) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-morpholin-4-yl-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-morpholin-4-yl-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
PubChem CID1290718
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name1-morpholin-4-yl-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)N1CCOCC1
InChIInChI=1S/C22H20N4O4/c27-21(24-11-13-30-14-12-24)10-9-18-16-25(19-6-2-1-3-7-19)23-22(18)17-5-4-8-20(15-17)26(28)29/h1-10,15-16H,11-14H2
InChIKeyMHCQRSCBYNILHQ-UHFFFAOYSA-N
XLogP3.32
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one
CID 1306988
1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 4830686
(Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-phenylprop-2-enamide
CID 2423683
ethyl (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2175221
(Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one
CID 2177615
N-(furan-2-ylmethyl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 3285858
(E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 1311123
1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682150
(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682151
3-(1,3-diphenylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 44522290
(Z)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-1-piperidin-1-ylprop-2-en-1-one
CID 2423864
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 78838072

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of 1-morpholin-4-yl-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (CID 1290718) is 1-morpholin-4-yl-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-morpholin-4-yl-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-morpholin-4-yl-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is O=C(C=Cc1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The InChIKey is MHCQRSCBYNILHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c27-21(24-11-13-30-14-12-24)10-9-18-16-25(19-6-2-1-3-7-19)23-22(18)17-5-4-8-20(15-17)26(28)29/h1-10,15-16H,11-14H2.
What are the key properties of 1-morpholin-4-yl-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
1-morpholin-4-yl-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one has a molecular weight of 404.43 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 1290718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).