4-acetyl-N-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-nitrophenyl]piperazine-1-carboxamide

C22H22N6O4 — CID 68999516

IUPAC4-acetyl-N-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-nitrophenyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)Nc2ccc(/C=C/c3n[nH]c4ccccc34)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H22N6O4/c1-15(29)26-10-12-27(13-11-26)22(30)23-17-8-6-16(21(14-17)28(31)32)7-9-20-18-4-2-3-5-19(18)24-25-20/h2-9,14H,10-13H2,1H3,(H,23,30)(H,24,25)/b9-7+
InChIKeyJUBGHDZFQFTMQE-VQHVLOKHSA-N
MW434.46 g/mol
LogP3.34
Rot. Bonds4

About 4-acetyl-N-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-nitrophenyl]piperazine-1-carboxamide

4-acetyl-N-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-nitrophenyl]piperazine-1-carboxamide (PubChem CID 68999516) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is 4-acetyl-N-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-nitrophenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-nitrophenyl]piperazine-1-carboxamide
PubChem CID68999516
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC Name4-acetyl-N-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-nitrophenyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)Nc2ccc(/C=C/c3n[nH]c4ccccc34)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H22N6O4/c1-15(29)26-10-12-27(13-11-26)22(30)23-17-8-6-16(21(14-17)28(31)32)7-9-20-18-4-2-3-5-19(18)24-25-20/h2-9,14H,10-13H2,1H3,(H,23,30)(H,24,25)/b9-7+
InChIKeyJUBGHDZFQFTMQE-VQHVLOKHSA-N
XLogP3.34
TPSA124.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
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

4-[3-[2-(1H-indazol-3-yl)ethenyl]-4-nitrophenyl]morpholine
CID 69002915
4-[2-[4-[2-(1H-indazol-3-yl)ethenyl]-2-methoxy-5-nitrophenoxy]ethyl]morpholine
CID 68999984
2-[2-(1H-indazol-3-yl)ethenyl]-N-phenylbenzamide
CID 68996590
N-(3-chloro-4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine-1-carboxamide
CID 71907716
N-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-3-(1H-indazol-3-yl)prop-2-enamide
CID 68953216
4-[2-(1H-indazol-3-yl)ethenyl]-3-[(1-methylpyrrole-2-carbonyl)amino]benzoic acid
CID 69001401
N-(1,3-benzothiazol-6-yl)-3-(1H-indazol-3-yl)prop-2-enamide
CID 69239970
4-(1,3-benzothiazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide
CID 112839749
N-[4-(2-methylpropanoylamino)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide
CID 55698823
4-benzhydryl-N-(3H-benzimidazol-5-yl)piperazine-1-carboxamide
CID 108885798
N-(4-chloro-3-nitrophenyl)-4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxamide
CID 71857133
[4-[2-(1H-indazol-3-yl)ethenyl]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 67089837

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-nitrophenyl]piperazine-1-carboxamide?
The IUPAC name of 4-acetyl-N-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-nitrophenyl]piperazine-1-carboxamide (CID 68999516) is 4-acetyl-N-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-nitrophenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-nitrophenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-acetyl-N-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-nitrophenyl]piperazine-1-carboxamide is CC(=O)N1CCN(C(=O)Nc2ccc(/C=C/c3n[nH]c4ccccc34)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-acetyl-N-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-nitrophenyl]piperazine-1-carboxamide?
The InChIKey is JUBGHDZFQFTMQE-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H22N6O4/c1-15(29)26-10-12-27(13-11-26)22(30)23-17-8-6-16(21(14-17)28(31)32)7-9-20-18-4-2-3-5-19(18)24-25-20/h2-9,14H,10-13H2,1H3,(H,23,30)(H,24,25)/b9-7+.
What are the key properties of 4-acetyl-N-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-nitrophenyl]piperazine-1-carboxamide?
4-acetyl-N-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-nitrophenyl]piperazine-1-carboxamide has a molecular weight of 434.46 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-nitrophenyl]piperazine-1-carboxamide is sourced from PubChem (CID 68999516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).