1-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile

C24H23N5O3 — CID 3434352

IUPAC1-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
SMILESCc1ccc(-n2ccc(C#N)c2C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C)c1
InChIInChI=1S/C24H23N5O3/c1-17-3-8-22(18(2)15-17)28-10-9-19(16-25)23(28)24(30)27-13-11-26(12-14-27)20-4-6-21(7-5-20)29(31)32/h3-10,15H,11-14H2,1-2H3
InChIKeyIMIGNAJYZPTGLB-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.84
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile

1-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile (PubChem CID 3434352) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
PubChem CID3434352
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name1-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
SMILESCc1ccc(-n2ccc(C#N)c2C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C)c1
InChIInChI=1S/C24H23N5O3/c1-17-3-8-22(18(2)15-17)28-10-9-19(16-25)23(28)24(30)27-13-11-26(12-14-27)20-4-6-21(7-5-20)29(31)32/h3-10,15H,11-14H2,1-2H3
InChIKeyIMIGNAJYZPTGLB-UHFFFAOYSA-N
XLogP3.84
TPSA95.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1-(2,4-dimethylphenyl)-2-(morpholine-4-carbonyl)pyrrole-3-carbonitrile
CID 809865
1-(2,4-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)pyrrole-3-carbonitrile
CID 42748963
2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2,4-dimethylphenyl)pyrrole-3-carbonitrile
CID 809870
ethyl 3-cyano-1-(2,4-dimethylphenyl)pyrrole-2-carboxylate
CID 67266978
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
1-(4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 42748339
[4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 44580260
[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26199722
(3-iodo-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 46374537
(3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9160956
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile?
The IUPAC name of 1-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile (CID 3434352) is 1-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile?
The canonical SMILES for 1-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile is Cc1ccc(-n2ccc(C#N)c2C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile?
The InChIKey is IMIGNAJYZPTGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-17-3-8-22(18(2)15-17)28-10-9-19(16-25)23(28)24(30)27-13-11-26(12-14-27)20-4-6-21(7-5-20)29(31)32/h3-10,15H,11-14H2,1-2H3.
What are the key properties of 1-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile?
1-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile has a molecular weight of 429.48 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile is sourced from PubChem (CID 3434352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).