2-[1-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethyl]isoindole-1,3-dione

C21H18N4O5 — CID 175492089

IUPAC2-[1-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethyl]isoindole-1,3-dione
SMILESCOc1c(-c2ccn(C)n2)cc(C(C)N2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H18N4O5/c1-12(24-20(26)14-6-4-5-7-15(14)21(24)27)13-10-16(17-8-9-23(2)22-17)19(30-3)18(11-13)25(28)29/h4-12H,1-3H3
InChIKeyTYCYQGFSILSGQO-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.36
Rot. Bonds5

About 2-[1-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethyl]isoindole-1,3-dione

2-[1-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethyl]isoindole-1,3-dione (PubChem CID 175492089) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is 2-[1-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethyl]isoindole-1,3-dione
PubChem CID175492089
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name2-[1-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethyl]isoindole-1,3-dione
SMILESCOc1c(-c2ccn(C)n2)cc(C(C)N2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H18N4O5/c1-12(24-20(26)14-6-4-5-7-15(14)21(24)27)13-10-16(17-8-9-23(2)22-17)19(30-3)18(11-13)25(28)29/h4-12H,1-3H3
InChIKeyTYCYQGFSILSGQO-UHFFFAOYSA-N
XLogP3.36
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.36
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

2-(4-methoxy-3,5-dinitrophenyl)isoindole-1,3-dione
CID 168519853
2-[(1S)-1-phenylethyl]isoindole-1,3-dione
CID 792943
2-methoxy-1,3-dinitroanthracene-9,10-dione
CID 71720652
3-[5-(4-fluorophenyl)-2-nitrophenyl]-1-methylpyrazole
CID 169043520
4-(1-methylpyrazol-3-yl)-2-nitroaniline
CID 129245750
3-(2-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole
CID 170591096
2-[(1R)-1-(3-chlorophenyl)ethyl]isoindole-1,3-dione
CID 101386514
tert-butyl N-[6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethylsulfonylmethyl]-2-pyridinyl]carbamate
CID 175803848
tert-butyl N-[5-fluoro-6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethoxymethyl]-2-pyridinyl]carbamate
CID 165400606
1-methyl-N-[1-(2-nitrophenyl)ethyl]pyrazol-3-amine
CID 60808344
2-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione
CID 619974
2-(1-chloroethyl)-5-(2-methoxy-3-nitrophenyl)-1,3,4-thiadiazole
CID 113386736

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethyl]isoindole-1,3-dione (CID 175492089) is 2-[1-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethyl]isoindole-1,3-dione is COc1c(-c2ccn(C)n2)cc(C(C)N2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[1-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethyl]isoindole-1,3-dione?
The InChIKey is TYCYQGFSILSGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-12(24-20(26)14-6-4-5-7-15(14)21(24)27)13-10-16(17-8-9-23(2)22-17)19(30-3)18(11-13)25(28)29/h4-12H,1-3H3.
What are the key properties of 2-[1-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethyl]isoindole-1,3-dione?
2-[1-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethyl]isoindole-1,3-dione has a molecular weight of 406.40 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 175492089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).