2-[4-(5-nitro-2-phenoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile

C23H19N5O4 — CID 55759471

IUPAC2-[4-(5-nitro-2-phenoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc2)CC1
InChIInChI=1S/C23H19N5O4/c24-16-17-5-4-10-25-22(17)26-11-13-27(14-12-26)23(29)20-15-18(28(30)31)8-9-21(20)32-19-6-2-1-3-7-19/h1-10,15H,11-14H2
InChIKeyUDVUQGIKIGLMBP-UHFFFAOYSA-N
MW429.44 g/mol
LogP3.62
Rot. Bonds5

About 2-[4-(5-nitro-2-phenoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile

2-[4-(5-nitro-2-phenoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 55759471) has the molecular formula C23H19N5O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is 2-[4-(5-nitro-2-phenoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(5-nitro-2-phenoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID55759471
Molecular FormulaC23H19N5O4
Molecular Weight429.44 g/mol
Exact Mass429.14
IUPAC Name2-[4-(5-nitro-2-phenoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc2)CC1
InChIInChI=1S/C23H19N5O4/c24-16-17-5-4-10-25-22(17)26-11-13-27(14-12-26)23(29)20-15-18(28(30)31)8-9-21(20)32-19-6-2-1-3-7-19/h1-10,15H,11-14H2
InChIKeyUDVUQGIKIGLMBP-UHFFFAOYSA-N
XLogP3.62
TPSA112.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.62
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

2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid
CID 2812107
phenyl 4-(3-cyano-2-pyridinyl)piperazine-1-carboxylate
CID 51278531
2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812131
1-(5-nitro-2-phenoxybenzoyl)-N-phenylpiperidine-4-carboxamide
CID 52637096
4-[4-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenoxy]benzamide
CID 56545856
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone
CID 55755521
(5-nitro-2-phenoxyphenyl)-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone
CID 97016309
(5-nitro-2-phenoxyphenyl)-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 99804472
2-[4-(anthracene-9-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 11741241
2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134031848
[3-(aminomethyl)pyrrolidin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone;hydrochloride
CID 119484241
2-[4-(2-pyrazol-1-ylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 78889228

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-nitro-2-phenoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-(5-nitro-2-phenoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile (CID 55759471) is 2-[4-(5-nitro-2-phenoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(5-nitro-2-phenoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(5-nitro-2-phenoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc2)CC1.
What is the InChIKey of 2-[4-(5-nitro-2-phenoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is UDVUQGIKIGLMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4/c24-16-17-5-4-10-25-22(17)26-11-13-27(14-12-26)23(29)20-15-18(28(30)31)8-9-21(20)32-19-6-2-1-3-7-19/h1-10,15H,11-14H2.
What are the key properties of 2-[4-(5-nitro-2-phenoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-(5-nitro-2-phenoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 429.44 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-nitro-2-phenoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 55759471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).