[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid

C19H22N4O7 — CID 17366387

IUPAC[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
SMILESCn1cccc1CN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H20N4O3.C2H2O4/c1-18-8-2-3-16(18)13-19-9-11-20(12-10-19)17(22)14-4-6-15(7-5-14)21(23)24;3-1(4)2(5)6/h2-8H,9-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyGFCDMXZRTVZSER-UHFFFAOYSA-N
MW418.41 g/mol
LogP1.05
Rot. Bonds4

About [4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid

[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid (PubChem CID 17366387) has the molecular formula C19H22N4O7 and a molecular weight of 418.41 g/mol. Its IUPAC name is [4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid.

Molecular Properties

Compound Name[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
PubChem CID17366387
Molecular FormulaC19H22N4O7
Molecular Weight418.41 g/mol
Exact Mass418.15
IUPAC Name[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
SMILESCn1cccc1CN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H20N4O3.C2H2O4/c1-18-8-2-3-16(18)13-19-9-11-20(12-10-19)17(22)14-4-6-15(7-5-14)21(23)24;3-1(4)2(5)6/h2-8H,9-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyGFCDMXZRTVZSER-UHFFFAOYSA-N
XLogP1.05
TPSA146.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-[(2-fluorophenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
CID 146048643
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 43065648
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
CID 90483550
(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366616
1-[(1-methylpyrrol-2-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid
CID 126467816
N-methyl-N'-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide
CID 2918356
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone;oxalic acid
CID 18590544
2-[4-(4-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 26999273
2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 51165773
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
[4-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42691953

Frequently Asked Questions

What is the IUPAC name of [4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid?
The IUPAC name of [4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid (CID 17366387) is [4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid.
What is the SMILES notation for [4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid?
The canonical SMILES for [4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid is Cn1cccc1CN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of [4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid?
The InChIKey is GFCDMXZRTVZSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3.C2H2O4/c1-18-8-2-3-16(18)13-19-9-11-20(12-10-19)17(22)14-4-6-15(7-5-14)21(23)24;3-1(4)2(5)6/h2-8H,9-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid?
[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid has a molecular weight of 418.41 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid is sourced from PubChem (CID 17366387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).