4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]-3-nitrobenzonitrile

C15H14N6O3 — CID 71861507

IUPAC4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]-3-nitrobenzonitrile
SMILESCn1cc(N2CCN(c3ccc(C#N)cc3[N+](=O)[O-])CC2=O)cn1
InChIInChI=1S/C15H14N6O3/c1-18-9-12(8-17-18)20-5-4-19(10-15(20)22)13-3-2-11(7-16)6-14(13)21(23)24/h2-3,6,8-9H,4-5,10H2,1H3
InChIKeyWBMKZINOXFFVHG-UHFFFAOYSA-N
MW326.32 g/mol
LogP1.05
Rot. Bonds3

About 4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]-3-nitrobenzonitrile

4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]-3-nitrobenzonitrile (PubChem CID 71861507) has the molecular formula C15H14N6O3 and a molecular weight of 326.32 g/mol. Its IUPAC name is 4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]-3-nitrobenzonitrile
PubChem CID71861507
Molecular FormulaC15H14N6O3
Molecular Weight326.32 g/mol
Exact Mass326.11
IUPAC Name4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]-3-nitrobenzonitrile
SMILESCn1cc(N2CCN(c3ccc(C#N)cc3[N+](=O)[O-])CC2=O)cn1
InChIInChI=1S/C15H14N6O3/c1-18-9-12(8-17-18)20-5-4-19(10-15(20)22)13-3-2-11(7-16)6-14(13)21(23)24/h2-3,6,8-9H,4-5,10H2,1H3
InChIKeyWBMKZINOXFFVHG-UHFFFAOYSA-N
XLogP1.05
TPSA108.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 51.05
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-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzonitrile
CID 133336956
4-(4-benzoyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one
CID 133336860
3-nitro-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)benzonitrile
CID 133288348
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245651
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245653
4-(4-bromopyrazol-1-yl)-3-nitrobenzonitrile
CID 54910621
4-(4,6-dimethylpyrimidin-2-yl)-1-(1-methylpyrazol-4-yl)piperazin-2-one
CID 71976819
6,8-dimethyl-4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]quinoline-3-carbonitrile
CID 133336885
4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile
CID 62478922
4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]quinoline-3-carbonitrile
CID 133336920
2-amino-6-(4-cyano-2-nitrophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 46663248
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile
CID 40560292

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]-3-nitrobenzonitrile?
The IUPAC name of 4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]-3-nitrobenzonitrile (CID 71861507) is 4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]-3-nitrobenzonitrile?
The canonical SMILES for 4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]-3-nitrobenzonitrile is Cn1cc(N2CCN(c3ccc(C#N)cc3[N+](=O)[O-])CC2=O)cn1.
What is the InChIKey of 4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]-3-nitrobenzonitrile?
The InChIKey is WBMKZINOXFFVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O3/c1-18-9-12(8-17-18)20-5-4-19(10-15(20)22)13-3-2-11(7-16)6-14(13)21(23)24/h2-3,6,8-9H,4-5,10H2,1H3.
What are the key properties of 4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]-3-nitrobenzonitrile?
4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]-3-nitrobenzonitrile has a molecular weight of 326.32 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]-3-nitrobenzonitrile is sourced from PubChem (CID 71861507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).