2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-nitroisoindole-1,3-dione

C20H17N5O4 — CID 9322149

IUPAC2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-nitroisoindole-1,3-dione
SMILESCN(Cc1cnn(-c2ccccc2)c1)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C20H17N5O4/c1-22(11-14-10-21-24(12-14)15-6-3-2-4-7-15)13-23-19(26)16-8-5-9-17(25(28)29)18(16)20(23)27/h2-10,12H,11,13H2,1H3
InChIKeyODFXXCKYSLVMKY-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.47
Rot. Bonds6

About 2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-nitroisoindole-1,3-dione

2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-nitroisoindole-1,3-dione (PubChem CID 9322149) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-nitroisoindole-1,3-dione
PubChem CID9322149
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Name2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-nitroisoindole-1,3-dione
SMILESCN(Cc1cnn(-c2ccccc2)c1)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C20H17N5O4/c1-22(11-14-10-21-24(12-14)15-6-3-2-4-7-15)13-23-19(26)16-8-5-9-17(25(28)29)18(16)20(23)27/h2-10,12H,11,13H2,1H3
InChIKeyODFXXCKYSLVMKY-UHFFFAOYSA-N
XLogP2.47
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-one
CID 100669210
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
(5S)-5-(3-methoxyphenyl)-5-methyl-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]imidazolidine-2,4-dione
CID 9321888
4-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-3-nitrobenzonitrile
CID 26447751
(5R)-5-(2-bromophenyl)-5-methyl-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]imidazolidine-2,4-dione
CID 31939405
4-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
CID 11000528
2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-phenylphthalazin-1-one
CID 36697142
2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 17407858
N-benzyl-N-butan-2-yl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 43025124
N,2,3-trimethyl-5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 17495371
2-[(4-ethylanilino)methyl]-4-nitroisoindole-1,3-dione
CID 21203254
4-methyl-5-(2-methylphenyl)-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione
CID 9322211

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-nitroisoindole-1,3-dione (CID 9322149) is 2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-nitroisoindole-1,3-dione is CN(Cc1cnn(-c2ccccc2)c1)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-nitroisoindole-1,3-dione?
The InChIKey is ODFXXCKYSLVMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-22(11-14-10-21-24(12-14)15-6-3-2-4-7-15)13-23-19(26)16-8-5-9-17(25(28)29)18(16)20(23)27/h2-10,12H,11,13H2,1H3.
What are the key properties of 2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-nitroisoindole-1,3-dione?
2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-nitroisoindole-1,3-dione has a molecular weight of 391.39 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 9322149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).