[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride

C19H25ClN6O3 — CID 120878165

IUPAC[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H24N6O3.ClH/c1-22-10-7-21-18(22)17-13-20-6-11-24(17)19(26)14-4-5-15(16(12-14)25(27)28)23-8-2-3-9-23;/h4-5,7,10,12,17,20H,2-3,6,8-9,11,13H2,1H3;1H
InChIKeyWOLHMLFDWQBHPP-UHFFFAOYSA-N
MW420.90 g/mol
LogP2.14
Rot. Bonds4

About [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride

[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride (PubChem CID 120878165) has the molecular formula C19H25ClN6O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
PubChem CID120878165
Molecular FormulaC19H25ClN6O3
Molecular Weight420.90 g/mol
Exact Mass420.17
IUPAC Name[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H24N6O3.ClH/c1-22-10-7-21-18(22)17-13-20-6-11-24(17)19(26)14-4-5-15(16(12-14)25(27)28)23-8-2-3-9-23;/h4-5,7,10,12,17,20H,2-3,6,8-9,11,13H2,1H3;1H
InChIKeyWOLHMLFDWQBHPP-UHFFFAOYSA-N
XLogP2.14
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 52.14
H-Bond Donors ≤ 51
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'}

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Related Compounds

2,3-dihydro-1H-inden-5-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
CID 120880409
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-methyl-5-nitrophenyl)methanone;hydrochloride
CID 120879001
(3,4-difluorophenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 120880182
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
CID 120880809
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
CID 120880659
(3-cyclopentyloxyphenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
CID 120879589
(3,5-dichlorophenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 120880230
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-pyrazol-1-ylphenyl)methanone;hydrochloride
CID 120879403
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-pyridin-3-ylmethanone;dihydrochloride
CID 120878927
(3-cyclopentyloxyphenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 120879590
1-[2-methoxy-5-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]phenyl]imidazolidin-2-one;hydrochloride
CID 120877283
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride
CID 120877941

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride?
The IUPAC name of [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride (CID 120878165) is [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride.
What is the SMILES notation for [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride?
The canonical SMILES for [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride is Cl.Cn1ccnc1C1CNCCN1C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride?
The InChIKey is WOLHMLFDWQBHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3.ClH/c1-22-10-7-21-18(22)17-13-20-6-11-24(17)19(26)14-4-5-15(16(12-14)25(27)28)23-8-2-3-9-23;/h4-5,7,10,12,17,20H,2-3,6,8-9,11,13H2,1H3;1H.
What are the key properties of [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride?
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride has a molecular weight of 420.90 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride is sourced from PubChem (CID 120878165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).