[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C24H26N4O3 — CID 4234623

IUPAC[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1ccccc1-n1c(C)cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1C
InChIInChI=1S/C24H26N4O3/c1-17-6-4-5-7-23(17)27-18(2)16-22(19(27)3)24(29)26-14-12-25(13-15-26)20-8-10-21(11-9-20)28(30)31/h4-11,16H,12-15H2,1-3H3
InChIKeyIMZYWIBLKVAMFZ-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.27
Rot. Bonds4

About [2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 4234623) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is [2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID4234623
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1ccccc1-n1c(C)cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1C
InChIInChI=1S/C24H26N4O3/c1-17-6-4-5-7-23(17)27-18(2)16-22(19(27)3)24(29)26-14-12-25(13-15-26)20-8-10-21(11-9-20)28(30)31/h4-11,16H,12-15H2,1-3H3
InChIKeyIMZYWIBLKVAMFZ-UHFFFAOYSA-N
XLogP4.27
TPSA71.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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

(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
(3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4180736
(2-methoxy-3-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2994179
1-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 8927742
(2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9273216
[1-(2,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 42785371
(3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 60550689
[(3R)-3-aminopyrrolidin-1-yl]-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methanone
CID 119413144
[(3R)-3-aminopyrrolidin-1-yl]-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methanone;hydrochloride
CID 119413143
6-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514633
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
(3-iodo-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 46374537

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 4234623) is [2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is Cc1ccccc1-n1c(C)cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1C.
What is the InChIKey of [2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is IMZYWIBLKVAMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-17-6-4-5-7-23(17)27-18(2)16-22(19(27)3)24(29)26-14-12-25(13-15-26)20-8-10-21(11-9-20)28(30)31/h4-11,16H,12-15H2,1-3H3.
What are the key properties of [2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 418.50 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4234623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).