1-(1-methylpyrazol-4-yl)-4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-2-one

C17H19N5O3 — CID 126826964

IUPAC1-(1-methylpyrazol-4-yl)-4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-2-one
SMILESCn1cc(N2CCN(CC=Cc3ccccc3[N+](=O)[O-])CC2=O)cn1
InChIInChI=1S/C17H19N5O3/c1-19-12-15(11-18-19)21-10-9-20(13-17(21)23)8-4-6-14-5-2-3-7-16(14)22(24)25/h2-7,11-12H,8-10,13H2,1H3
InChIKeyCVCDQOPIBKEQGM-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.69
Rot. Bonds5

About 1-(1-methylpyrazol-4-yl)-4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-2-one

1-(1-methylpyrazol-4-yl)-4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-2-one (PubChem CID 126826964) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-2-one.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-2-one
PubChem CID126826964
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name1-(1-methylpyrazol-4-yl)-4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-2-one
SMILESCn1cc(N2CCN(CC=Cc3ccccc3[N+](=O)[O-])CC2=O)cn1
InChIInChI=1S/C17H19N5O3/c1-19-12-15(11-18-19)21-10-9-20(13-17(21)23)8-4-6-14-5-2-3-7-16(14)22(24)25/h2-7,11-12H,8-10,13H2,1H3
InChIKeyCVCDQOPIBKEQGM-UHFFFAOYSA-N
XLogP1.69
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-[4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-1-yl]phenyl]ethanone
CID 1376392
1-[(E)-3-(2-nitrophenyl)prop-2-enyl]-3-pyridin-4-ylimidazolidin-2-one
CID 14834212
N,N-dimethyl-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine-1-carboxamide
CID 75514792
4-(4-benzoyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one
CID 133336860
(E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 31843222
1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-3-ol
CID 2845971
[3-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120781054
2-[(E)-3-(2-nitrophenyl)prop-2-enyl]isoindole-1,3-dione
CID 15736812
N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[2-(2-nitroanilino)ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435224
1-[(E)-but-1-enyl]-2-nitrobenzene
CID 15667952
4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]-3-nitrobenzonitrile
CID 71861507
1-(1-methylpyrazol-4-yl)-4-[(3-pyridin-2-ylphenyl)methyl]piperazin-2-one
CID 75514982

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)-4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-2-one?
The IUPAC name of 1-(1-methylpyrazol-4-yl)-4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-2-one (CID 126826964) is 1-(1-methylpyrazol-4-yl)-4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-2-one.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-2-one?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-2-one is Cn1cc(N2CCN(CC=Cc3ccccc3[N+](=O)[O-])CC2=O)cn1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-2-one?
The InChIKey is CVCDQOPIBKEQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-19-12-15(11-18-19)21-10-9-20(13-17(21)23)8-4-6-14-5-2-3-7-16(14)22(24)25/h2-7,11-12H,8-10,13H2,1H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)-4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-2-one?
1-(1-methylpyrazol-4-yl)-4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-2-one has a molecular weight of 341.37 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)-4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-2-one is sourced from PubChem (CID 126826964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).