(4S)-5-methyl-4-[C-methyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-2-(4-nitrophenyl)-4H-pyrazol-3-one

C18H26N6O3+2 — CID 7182413

IUPAC(4S)-5-methyl-4-[C-methyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-2-(4-nitrophenyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]1/C(C)=N/CC[NH+]1CC[NH2+]CC1
InChIInChI=1S/C18H24N6O3/c1-13(20-9-12-22-10-7-19-8-11-22)17-14(2)21-23(18(17)25)15-3-5-16(6-4-15)24(26)27/h3-6,17,19H,7-12H2,1-2H3/p+2/b20-13+/t17-/m0/s1
InChIKeySLPNHPBRUXJTNZ-NNIWKIFQSA-P
MW374.45 g/mol
LogP-1.14
Rot. Bonds6

About (4S)-5-methyl-4-[C-methyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-2-(4-nitrophenyl)-4H-pyrazol-3-one

(4S)-5-methyl-4-[C-methyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-2-(4-nitrophenyl)-4H-pyrazol-3-one (PubChem CID 7182413) has the molecular formula C18H26N6O3+2 and a molecular weight of 374.45 g/mol. Its IUPAC name is (4S)-5-methyl-4-[C-methyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-2-(4-nitrophenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-5-methyl-4-[C-methyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-2-(4-nitrophenyl)-4H-pyrazol-3-one
PubChem CID7182413
Molecular FormulaC18H26N6O3+2
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC Name(4S)-5-methyl-4-[C-methyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-2-(4-nitrophenyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]1/C(C)=N/CC[NH+]1CC[NH2+]CC1
InChIInChI=1S/C18H24N6O3/c1-13(20-9-12-22-10-7-19-8-11-22)17-14(2)21-23(18(17)25)15-3-5-16(6-4-15)24(26)27/h3-6,17,19H,7-12H2,1-2H3/p+2/b20-13+/t17-/m0/s1
InChIKeySLPNHPBRUXJTNZ-NNIWKIFQSA-P
XLogP-1.14
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(4R)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 7299578
(4R)-2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-4H-pyrazol-3-one
CID 11898541
(4R)-4-(N-cyclohexyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 11894444
(4S)-5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 7201535
2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid
CID 43150045
(4-nitrophenyl) 1-(4-cyclopentyloxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
CID 163282358
(4-nitrophenyl) 1-(4-cyanophenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
CID 162719478
methyl 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetate
CID 61381068
(4-nitrophenyl) 1-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
CID 155721587
(3R)-1-(4-bromophenyl)-3-[(4R)-3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]pyrrolidine-2,5-dione
CID 93046484
(4S)-4-[2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]ethyliminomethyl]-2-(4-nitrophenyl)-5-phenyl-4H-pyrazol-3-one
CID 11946912
4-[(2-hydroxy-5-methylphenyl)iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 170398315

Frequently Asked Questions

What is the IUPAC name of (4S)-5-methyl-4-[C-methyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-2-(4-nitrophenyl)-4H-pyrazol-3-one?
The IUPAC name of (4S)-5-methyl-4-[C-methyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-2-(4-nitrophenyl)-4H-pyrazol-3-one (CID 7182413) is (4S)-5-methyl-4-[C-methyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-2-(4-nitrophenyl)-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-5-methyl-4-[C-methyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-2-(4-nitrophenyl)-4H-pyrazol-3-one?
The canonical SMILES for (4S)-5-methyl-4-[C-methyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-2-(4-nitrophenyl)-4H-pyrazol-3-one is CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]1/C(C)=N/CC[NH+]1CC[NH2+]CC1.
What is the InChIKey of (4S)-5-methyl-4-[C-methyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-2-(4-nitrophenyl)-4H-pyrazol-3-one?
The InChIKey is SLPNHPBRUXJTNZ-NNIWKIFQSA-P. The full InChI is InChI=1S/C18H24N6O3/c1-13(20-9-12-22-10-7-19-8-11-22)17-14(2)21-23(18(17)25)15-3-5-16(6-4-15)24(26)27/h3-6,17,19H,7-12H2,1-2H3/p+2/b20-13+/t17-/m0/s1.
What are the key properties of (4S)-5-methyl-4-[C-methyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-2-(4-nitrophenyl)-4H-pyrazol-3-one?
(4S)-5-methyl-4-[C-methyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-2-(4-nitrophenyl)-4H-pyrazol-3-one has a molecular weight of 374.45 g/mol, XLogP of -1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-methyl-4-[C-methyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-2-(4-nitrophenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 7182413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).