(4S)-4-[2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]ethyliminomethyl]-2-(4-nitrophenyl)-5-phenyl-4H-pyrazol-3-one

C26H29N6O4+ — CID 11946912

IUPAC(4S)-4-[2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]ethyliminomethyl]-2-(4-nitrophenyl)-5-phenyl-4H-pyrazol-3-one
SMILESO=C(C1CC1)N1CC[NH+](CC/N=C/[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)CC1
InChIInChI=1S/C26H28N6O4/c33-25(20-6-7-20)30-16-14-29(15-17-30)13-12-27-18-23-24(19-4-2-1-3-5-19)28-31(26(23)34)21-8-10-22(11-9-21)32(35)36/h1-5,8-11,18,20,23H,6-7,12-17H2/p+1/b27-18+/t23-/m0/s1
InChIKeyJXCFWMDUSIVTSJ-UBCTUXONSA-O
MW489.56 g/mol
LogP1.17
Rot. Bonds8

About (4S)-4-[2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]ethyliminomethyl]-2-(4-nitrophenyl)-5-phenyl-4H-pyrazol-3-one

(4S)-4-[2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]ethyliminomethyl]-2-(4-nitrophenyl)-5-phenyl-4H-pyrazol-3-one (PubChem CID 11946912) has the molecular formula C26H29N6O4+ and a molecular weight of 489.56 g/mol. Its IUPAC name is (4S)-4-[2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]ethyliminomethyl]-2-(4-nitrophenyl)-5-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-4-[2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]ethyliminomethyl]-2-(4-nitrophenyl)-5-phenyl-4H-pyrazol-3-one
PubChem CID11946912
Molecular FormulaC26H29N6O4+
Molecular Weight489.56 g/mol
Exact Mass489.22
IUPAC Name(4S)-4-[2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]ethyliminomethyl]-2-(4-nitrophenyl)-5-phenyl-4H-pyrazol-3-one
SMILESO=C(C1CC1)N1CC[NH+](CC/N=C/[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)CC1
InChIInChI=1S/C26H28N6O4/c33-25(20-6-7-20)30-16-14-29(15-17-30)13-12-27-18-23-24(19-4-2-1-3-5-19)28-31(26(23)34)21-8-10-22(11-9-21)32(35)36/h1-5,8-11,18,20,23H,6-7,12-17H2/p+1/b27-18+/t23-/m0/s1
InChIKeyJXCFWMDUSIVTSJ-UBCTUXONSA-O
XLogP1.17
TPSA112.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 7471751
(4R)-4-[(4-chlorophenyl)methyliminomethyl]-2,5-diphenyl-4H-pyrazol-3-one
CID 11921188
(4S)-5-methyl-4-[C-methyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 7182413
(4R)-5-methyl-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-4H-pyrazol-3-one
CID 11899526
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 8590885
4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 27231869
4-(2-hydroxyethyl)-1-(4-nitrophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid
CID 53263019
2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8006137
1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7060405
(4R)-2-(4-nitrophenyl)-5-propyl-4-(pyridin-4-ylmethyliminomethyl)-4H-pyrazol-3-one
CID 11906007
2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid
CID 43150045
(4S)-4-(1,3-benzodioxol-5-ylmethyliminomethyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 11900011

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]ethyliminomethyl]-2-(4-nitrophenyl)-5-phenyl-4H-pyrazol-3-one?
The IUPAC name of (4S)-4-[2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]ethyliminomethyl]-2-(4-nitrophenyl)-5-phenyl-4H-pyrazol-3-one (CID 11946912) is (4S)-4-[2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]ethyliminomethyl]-2-(4-nitrophenyl)-5-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-4-[2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]ethyliminomethyl]-2-(4-nitrophenyl)-5-phenyl-4H-pyrazol-3-one?
The canonical SMILES for (4S)-4-[2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]ethyliminomethyl]-2-(4-nitrophenyl)-5-phenyl-4H-pyrazol-3-one is O=C(C1CC1)N1CC[NH+](CC/N=C/[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)CC1.
What is the InChIKey of (4S)-4-[2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]ethyliminomethyl]-2-(4-nitrophenyl)-5-phenyl-4H-pyrazol-3-one?
The InChIKey is JXCFWMDUSIVTSJ-UBCTUXONSA-O. The full InChI is InChI=1S/C26H28N6O4/c33-25(20-6-7-20)30-16-14-29(15-17-30)13-12-27-18-23-24(19-4-2-1-3-5-19)28-31(26(23)34)21-8-10-22(11-9-21)32(35)36/h1-5,8-11,18,20,23H,6-7,12-17H2/p+1/b27-18+/t23-/m0/s1.
What are the key properties of (4S)-4-[2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]ethyliminomethyl]-2-(4-nitrophenyl)-5-phenyl-4H-pyrazol-3-one?
(4S)-4-[2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]ethyliminomethyl]-2-(4-nitrophenyl)-5-phenyl-4H-pyrazol-3-one has a molecular weight of 489.56 g/mol, XLogP of 1.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]ethyliminomethyl]-2-(4-nitrophenyl)-5-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 11946912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).