3-(3-nitrophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one

C18H20N4O3 — CID 120730938

IUPAC3-(3-nitrophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCc1cccc([N+](=O)[O-])c1)N1CCNCC1c1cccnc1
InChIInChI=1S/C18H20N4O3/c23-18(7-6-14-3-1-5-16(11-14)22(24)25)21-10-9-20-13-17(21)15-4-2-8-19-12-15/h1-5,8,11-12,17,20H,6-7,9-10,13H2
InChIKeyOCPZLHSHIKMGDN-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.10
Rot. Bonds5

About 3-(3-nitrophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one

3-(3-nitrophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one (PubChem CID 120730938) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-nitrophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
PubChem CID120730938
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name3-(3-nitrophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCc1cccc([N+](=O)[O-])c1)N1CCNCC1c1cccnc1
InChIInChI=1S/C18H20N4O3/c23-18(7-6-14-3-1-5-16(11-14)22(24)25)21-10-9-20-13-17(21)15-4-2-8-19-12-15/h1-5,8,11-12,17,20H,6-7,9-10,13H2
InChIKeyOCPZLHSHIKMGDN-UHFFFAOYSA-N
XLogP2.10
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-naphthalen-2-yl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120732001
3-(3-cyclopentyloxyphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120730987
1-[(3-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120755563
3-(4-chlorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120732059
3-(4-bromophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120730560
3-(3-chloro-4-methoxyphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120732081
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride
CID 120878211
4-(3,4-dichlorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120730016
1-[(2R)-2-(4-methoxyphenyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 124958227
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
CID 120802848
4-(3,4-difluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120728910
N-methyl-4-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]benzenesulfonamide;hydrochloride
CID 120729176

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(3-nitrophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one (CID 120730938) is 3-(3-nitrophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(3-nitrophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(3-nitrophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one is O=C(CCc1cccc([N+](=O)[O-])c1)N1CCNCC1c1cccnc1.
What is the InChIKey of 3-(3-nitrophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one?
The InChIKey is OCPZLHSHIKMGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c23-18(7-6-14-3-1-5-16(11-14)22(24)25)21-10-9-20-13-17(21)15-4-2-8-19-12-15/h1-5,8,11-12,17,20H,6-7,9-10,13H2.
What are the key properties of 3-(3-nitrophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one?
3-(3-nitrophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one has a molecular weight of 340.38 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 120730938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).