(3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

C17H18N4O3 — CID 19572593

IUPAC(3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C17H18N4O3/c22-17(15-4-1-5-16(11-15)21(23)24)20-9-7-19(8-10-20)13-14-3-2-6-18-12-14/h1-6,11-12H,7-10,13H2
InChIKeySFCVPFZQQUWWFS-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.95
Rot. Bonds4

About (3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

(3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 19572593) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is (3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID19572593
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name(3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C17H18N4O3/c22-17(15-4-1-5-16(11-15)21(23)24)20-9-7-19(8-10-20)13-14-3-2-6-18-12-14/h1-6,11-12H,7-10,13H2
InChIKeySFCVPFZQQUWWFS-UHFFFAOYSA-N
XLogP1.95
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.95
H-Bond Donors ≤ 50
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

1-(3-nitrophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanol
CID 75441823
(5-nitro-1H-pyrazol-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 135836274
(3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366487
[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 90533257
(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 33078343
1-methyl-4-[4-[(3-nitrophenyl)methyl]piperazine-1-carbonyl]pyridin-2-one
CID 48733231
[3-[(4-chlorophenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572606
(5-iodothiophen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 78950056
[3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 60590912
1H-pyrazol-4-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 60785975
(2,6-dimethoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 1112890
2-methyl-6-[3-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]pyridazin-3-one
CID 122566786

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (CID 19572593) is (3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of (3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is SFCVPFZQQUWWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c22-17(15-4-1-5-16(11-15)21(23)24)20-9-7-19(8-10-20)13-14-3-2-6-18-12-14/h1-6,11-12H,7-10,13H2.
What are the key properties of (3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
(3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 326.36 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 19572593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).