N-benzyl-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

C26H22N4O4 — CID 3908771

IUPACN-benzyl-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=CC(=O)NCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H22N4O4/c1-34-24-14-12-20(16-23(24)30(32)33)26-21(18-29(28-26)22-10-6-3-7-11-22)13-15-25(31)27-17-19-8-4-2-5-9-19/h2-16,18H,17H2,1H3,(H,27,31)
InChIKeyUHNUNGITDZRJNE-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.79
Rot. Bonds8

About N-benzyl-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

N-benzyl-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 3908771) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is N-benzyl-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-benzyl-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
PubChem CID3908771
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC NameN-benzyl-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=CC(=O)NCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H22N4O4/c1-34-24-14-12-20(16-23(24)30(32)33)26-21(18-29(28-26)22-10-6-3-7-11-22)13-15-25(31)27-17-19-8-4-2-5-9-19/h2-16,18H,17H2,1H3,(H,27,31)
InChIKeyUHNUNGITDZRJNE-UHFFFAOYSA-N
XLogP4.79
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.79
H-Bond Donors ≤ 51
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'}

Analyze N-benzyl-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340100
(E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 1311123
(E)-N-(cyclopropylmethyl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 46543381
5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 2319255
(4Z)-4-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 1351866
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 2423996
N-(furan-2-ylmethyl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 3285858
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 24617871
5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3489986
(Z)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 2176598
N-[5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 4122587
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 26820186

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of N-benzyl-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 3908771) is N-benzyl-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for N-benzyl-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for N-benzyl-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is COc1ccc(-c2nn(-c3ccccc3)cc2C=CC(=O)NCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-benzyl-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is UHNUNGITDZRJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4/c1-34-24-14-12-20(16-23(24)30(32)33)26-21(18-29(28-26)22-10-6-3-7-11-22)13-15-25(31)27-17-19-8-4-2-5-9-19/h2-16,18H,17H2,1H3,(H,27,31).
What are the key properties of N-benzyl-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
N-benzyl-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 454.49 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 3908771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).