(3-nitro-4-pyrrolidin-1-ylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone

C19H22N6O3 — CID 42023060

IUPAC(3-nitro-4-pyrrolidin-1-ylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C19H22N6O3/c26-19(24-11-9-23(10-12-24)18-14-20-5-6-21-18)15-3-4-16(17(13-15)25(27)28)22-7-1-2-8-22/h3-6,13-14H,1-2,7-12H2
InChIKeyMHOLPGUGANQSSZ-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.95
Rot. Bonds4

About (3-nitro-4-pyrrolidin-1-ylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone

(3-nitro-4-pyrrolidin-1-ylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone (PubChem CID 42023060) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is (3-nitro-4-pyrrolidin-1-ylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-nitro-4-pyrrolidin-1-ylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
PubChem CID42023060
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name(3-nitro-4-pyrrolidin-1-ylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C19H22N6O3/c26-19(24-11-9-23(10-12-24)18-14-20-5-6-21-18)15-3-4-16(17(13-15)25(27)28)22-7-1-2-8-22/h3-6,13-14H,1-2,7-12H2
InChIKeyMHOLPGUGANQSSZ-UHFFFAOYSA-N
XLogP1.95
TPSA95.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.95
H-Bond Donors ≤ 50
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

(4-amino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023025
(4-anilino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023731
[4-(azepan-1-yl)-3-nitrophenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779380
[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 2964859
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 3661384
[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 7494443
[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 4000572
1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 4845441
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone
CID 108741361
[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 16962659
(4-chlorophenyl)-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone
CID 122132459

Frequently Asked Questions

What is the IUPAC name of (3-nitro-4-pyrrolidin-1-ylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (3-nitro-4-pyrrolidin-1-ylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone (CID 42023060) is (3-nitro-4-pyrrolidin-1-ylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-nitro-4-pyrrolidin-1-ylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (3-nitro-4-pyrrolidin-1-ylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone is O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(c2cnccn2)CC1.
What is the InChIKey of (3-nitro-4-pyrrolidin-1-ylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The InChIKey is MHOLPGUGANQSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3/c26-19(24-11-9-23(10-12-24)18-14-20-5-6-21-18)15-3-4-16(17(13-15)25(27)28)22-7-1-2-8-22/h3-6,13-14H,1-2,7-12H2.
What are the key properties of (3-nitro-4-pyrrolidin-1-ylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
(3-nitro-4-pyrrolidin-1-ylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone has a molecular weight of 382.42 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitro-4-pyrrolidin-1-ylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 42023060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).