(4R)-2-(4-nitrophenyl)-5-propyl-4-(pyridin-4-ylmethyliminomethyl)-4H-pyrazol-3-one

C19H19N5O3 — CID 11906007

IUPAC(4R)-2-(4-nitrophenyl)-5-propyl-4-(pyridin-4-ylmethyliminomethyl)-4H-pyrazol-3-one
SMILESCCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H]1/C=N/Cc1ccncc1
InChIInChI=1S/C19H19N5O3/c1-2-3-18-17(13-21-12-14-8-10-20-11-9-14)19(25)23(22-18)15-4-6-16(7-5-15)24(26)27/h4-11,13,17H,2-3,12H2,1H3/b21-13+/t17-/m1/s1
InChIKeyOEEAPAOHDUDUFN-VYVDHXHBSA-N
MW365.39 g/mol
LogP3.38
Rot. Bonds7

About (4R)-2-(4-nitrophenyl)-5-propyl-4-(pyridin-4-ylmethyliminomethyl)-4H-pyrazol-3-one

(4R)-2-(4-nitrophenyl)-5-propyl-4-(pyridin-4-ylmethyliminomethyl)-4H-pyrazol-3-one (PubChem CID 11906007) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is (4R)-2-(4-nitrophenyl)-5-propyl-4-(pyridin-4-ylmethyliminomethyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4R)-2-(4-nitrophenyl)-5-propyl-4-(pyridin-4-ylmethyliminomethyl)-4H-pyrazol-3-one
PubChem CID11906007
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name(4R)-2-(4-nitrophenyl)-5-propyl-4-(pyridin-4-ylmethyliminomethyl)-4H-pyrazol-3-one
SMILESCCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H]1/C=N/Cc1ccncc1
InChIInChI=1S/C19H19N5O3/c1-2-3-18-17(13-21-12-14-8-10-20-11-9-14)19(25)23(22-18)15-4-6-16(7-5-15)24(26)27/h4-11,13,17H,2-3,12H2,1H3/b21-13+/t17-/m1/s1
InChIKeyOEEAPAOHDUDUFN-VYVDHXHBSA-N
XLogP3.38
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
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-(1,3-benzodioxol-5-ylmethyliminomethyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 11900011
(4S)-4-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 7471751
(4R)-5-methyl-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-4H-pyrazol-3-one
CID 11899526
(4R)-2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-4H-pyrazol-3-one
CID 11859125
4-[(2-hydroxy-5-methylphenyl)iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 170398315
(4S)-5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 7201535
ethane;1-nitro-4-propylbenzene
CID 123575523
(4Z)-4-(dimethylaminomethylidene)-2-(4-nitrophenyl)-5-propylpyrazol-3-one
CID 2882192
(4E)-4-(dimethylaminomethylidene)-2-(4-nitrophenyl)-5-propylpyrazol-3-one
CID 6511602
(4R)-4-[(4-chlorophenyl)methyliminomethyl]-2,5-diphenyl-4H-pyrazol-3-one
CID 11921188
4-nitropyridine;hydrate
CID 132647818
2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid
CID 43150045

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(4-nitrophenyl)-5-propyl-4-(pyridin-4-ylmethyliminomethyl)-4H-pyrazol-3-one?
The IUPAC name of (4R)-2-(4-nitrophenyl)-5-propyl-4-(pyridin-4-ylmethyliminomethyl)-4H-pyrazol-3-one (CID 11906007) is (4R)-2-(4-nitrophenyl)-5-propyl-4-(pyridin-4-ylmethyliminomethyl)-4H-pyrazol-3-one.
What is the SMILES notation for (4R)-2-(4-nitrophenyl)-5-propyl-4-(pyridin-4-ylmethyliminomethyl)-4H-pyrazol-3-one?
The canonical SMILES for (4R)-2-(4-nitrophenyl)-5-propyl-4-(pyridin-4-ylmethyliminomethyl)-4H-pyrazol-3-one is CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H]1/C=N/Cc1ccncc1.
What is the InChIKey of (4R)-2-(4-nitrophenyl)-5-propyl-4-(pyridin-4-ylmethyliminomethyl)-4H-pyrazol-3-one?
The InChIKey is OEEAPAOHDUDUFN-VYVDHXHBSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-2-3-18-17(13-21-12-14-8-10-20-11-9-14)19(25)23(22-18)15-4-6-16(7-5-15)24(26)27/h4-11,13,17H,2-3,12H2,1H3/b21-13+/t17-/m1/s1.
What are the key properties of (4R)-2-(4-nitrophenyl)-5-propyl-4-(pyridin-4-ylmethyliminomethyl)-4H-pyrazol-3-one?
(4R)-2-(4-nitrophenyl)-5-propyl-4-(pyridin-4-ylmethyliminomethyl)-4H-pyrazol-3-one has a molecular weight of 365.39 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(4-nitrophenyl)-5-propyl-4-(pyridin-4-ylmethyliminomethyl)-4H-pyrazol-3-one is sourced from PubChem (CID 11906007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).