4-(4-nitrophenyl)-N-(3-pyrrol-1-ylphenyl)piperazine-1-carboxamide

C21H21N5O3 — CID 56583638

IUPAC4-(4-nitrophenyl)-N-(3-pyrrol-1-ylphenyl)piperazine-1-carboxamide
SMILESO=C(Nc1cccc(-n2cccc2)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H21N5O3/c27-21(22-17-4-3-5-20(16-17)23-10-1-2-11-23)25-14-12-24(13-15-25)18-6-8-19(9-7-18)26(28)29/h1-11,16H,12-15H2,(H,22,27)
InChIKeyNZIWZFOULMCCDN-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.74
Rot. Bonds4

About 4-(4-nitrophenyl)-N-(3-pyrrol-1-ylphenyl)piperazine-1-carboxamide

4-(4-nitrophenyl)-N-(3-pyrrol-1-ylphenyl)piperazine-1-carboxamide (PubChem CID 56583638) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-N-(3-pyrrol-1-ylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-nitrophenyl)-N-(3-pyrrol-1-ylphenyl)piperazine-1-carboxamide
PubChem CID56583638
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name4-(4-nitrophenyl)-N-(3-pyrrol-1-ylphenyl)piperazine-1-carboxamide
SMILESO=C(Nc1cccc(-n2cccc2)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H21N5O3/c27-21(22-17-4-3-5-20(16-17)23-10-1-2-11-23)25-14-12-24(13-15-25)18-6-8-19(9-7-18)26(28)29/h1-11,16H,12-15H2,(H,22,27)
InChIKeyNZIWZFOULMCCDN-UHFFFAOYSA-N
XLogP3.74
TPSA83.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(3-hydroxyphenyl)-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 78819250
4-(3-methylphenyl)-N-(3-pyrrol-1-ylphenyl)piperazine-1-carboxamide
CID 56505268
N-(3-pyrrol-1-ylphenyl)azocane-1-carboxamide
CID 56584263
N-(4-fluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 4991386
4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 27231869
4-(4-nitrophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]piperazine-1-carboxamide
CID 56554633
N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 25348923
N-(2,3-dimethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 3839304
4-(2-hydroxyphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 27869268
N-(2,4-difluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2955750
N-(2-ethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 3824217
2,2-dimethyl-1-oxo-N-(3-pyrrol-1-ylphenyl)-1,4-thiazinane-4-carboxamide
CID 91659534

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-N-(3-pyrrol-1-ylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(4-nitrophenyl)-N-(3-pyrrol-1-ylphenyl)piperazine-1-carboxamide (CID 56583638) is 4-(4-nitrophenyl)-N-(3-pyrrol-1-ylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-nitrophenyl)-N-(3-pyrrol-1-ylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(4-nitrophenyl)-N-(3-pyrrol-1-ylphenyl)piperazine-1-carboxamide is O=C(Nc1cccc(-n2cccc2)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 4-(4-nitrophenyl)-N-(3-pyrrol-1-ylphenyl)piperazine-1-carboxamide?
The InChIKey is NZIWZFOULMCCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c27-21(22-17-4-3-5-20(16-17)23-10-1-2-11-23)25-14-12-24(13-15-25)18-6-8-19(9-7-18)26(28)29/h1-11,16H,12-15H2,(H,22,27).
What are the key properties of 4-(4-nitrophenyl)-N-(3-pyrrol-1-ylphenyl)piperazine-1-carboxamide?
4-(4-nitrophenyl)-N-(3-pyrrol-1-ylphenyl)piperazine-1-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-N-(3-pyrrol-1-ylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 56583638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).