1,5-dimethyl-4-[[2-(4-nitrophenyl)ethylamino]methyl]-2-phenylpyrazol-3-one

C20H22N4O3 — CID 119122693

IUPAC1,5-dimethyl-4-[[2-(4-nitrophenyl)ethylamino]methyl]-2-phenylpyrazol-3-one
SMILESCc1c(CNCCc2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H22N4O3/c1-15-19(20(25)23(22(15)2)17-6-4-3-5-7-17)14-21-13-12-16-8-10-18(11-9-16)24(26)27/h3-11,21H,12-14H2,1-2H3
InChIKeyRAEHSXBFNXMIPQ-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.72
Rot. Bonds7

About 1,5-dimethyl-4-[[2-(4-nitrophenyl)ethylamino]methyl]-2-phenylpyrazol-3-one

1,5-dimethyl-4-[[2-(4-nitrophenyl)ethylamino]methyl]-2-phenylpyrazol-3-one (PubChem CID 119122693) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[2-(4-nitrophenyl)ethylamino]methyl]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[[2-(4-nitrophenyl)ethylamino]methyl]-2-phenylpyrazol-3-one
PubChem CID119122693
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name1,5-dimethyl-4-[[2-(4-nitrophenyl)ethylamino]methyl]-2-phenylpyrazol-3-one
SMILESCc1c(CNCCc2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H22N4O3/c1-15-19(20(25)23(22(15)2)17-6-4-3-5-7-17)14-21-13-12-16-8-10-18(11-9-16)24(26)27/h3-11,21H,12-14H2,1-2H3
InChIKeyRAEHSXBFNXMIPQ-UHFFFAOYSA-N
XLogP2.72
TPSA82.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,5-dimethyl-4-[[2-(4-nitrophenyl)ethylamino]methyl]-2-phenylpyrazol-3-one 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-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
N-[(2-chlorophenyl)methyl]-2-(4-nitrophenyl)ethanamine
CID 43519911
N-[2-(4-nitrophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 62340877
3-chloro-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol
CID 78960858
N-[(3,5-dimethylphenyl)methyl]-2-(4-nitrophenyl)ethanamine
CID 61218332
(4-nitrophenyl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate
CID 25036861
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
CID 23767971
N-[(2-methyl-6-nitrophenyl)methyl]-2-phenylethanamine
CID 142706104
1,5-dimethyl-2-phenyl-4-[[(1-piperidin-1-ylcyclohexyl)methylamino]methyl]pyrazol-3-one
CID 119110847
1,2-dimethyl-3-[2-(4-nitrophenyl)ethyl]indole
CID 101420048
4-[[(2-methoxy-3-pyridinyl)methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 38050493
2-(4-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride
CID 17208597

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[[2-(4-nitrophenyl)ethylamino]methyl]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[[2-(4-nitrophenyl)ethylamino]methyl]-2-phenylpyrazol-3-one (CID 119122693) is 1,5-dimethyl-4-[[2-(4-nitrophenyl)ethylamino]methyl]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[[2-(4-nitrophenyl)ethylamino]methyl]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[[2-(4-nitrophenyl)ethylamino]methyl]-2-phenylpyrazol-3-one is Cc1c(CNCCc2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-4-[[2-(4-nitrophenyl)ethylamino]methyl]-2-phenylpyrazol-3-one?
The InChIKey is RAEHSXBFNXMIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-15-19(20(25)23(22(15)2)17-6-4-3-5-7-17)14-21-13-12-16-8-10-18(11-9-16)24(26)27/h3-11,21H,12-14H2,1-2H3.
What are the key properties of 1,5-dimethyl-4-[[2-(4-nitrophenyl)ethylamino]methyl]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[[2-(4-nitrophenyl)ethylamino]methyl]-2-phenylpyrazol-3-one has a molecular weight of 366.42 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[[2-(4-nitrophenyl)ethylamino]methyl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 119122693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).