(4R)-4-(N-cyclohexyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one

C18H22N4O3 — CID 11894444

IUPAC(4R)-4-(N-cyclohexyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H]1/C(C)=N/C1CCCCC1
InChIInChI=1S/C18H22N4O3/c1-12(19-14-6-4-3-5-7-14)17-13(2)20-21(18(17)23)15-8-10-16(11-9-15)22(24)25/h8-11,14,17H,3-7H2,1-2H3/b19-12+/t17-/m1/s1
InChIKeyRPFVHEBEIOLOJQ-MIQLPHMESA-N
MW342.40 g/mol
LogP3.73
Rot. Bonds4

About (4R)-4-(N-cyclohexyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one

(4R)-4-(N-cyclohexyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one (PubChem CID 11894444) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (4R)-4-(N-cyclohexyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4R)-4-(N-cyclohexyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
PubChem CID11894444
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(4R)-4-(N-cyclohexyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H]1/C(C)=N/C1CCCCC1
InChIInChI=1S/C18H22N4O3/c1-12(19-14-6-4-3-5-7-14)17-13(2)20-21(18(17)23)15-8-10-16(11-9-15)22(24)25/h8-11,14,17H,3-7H2,1-2H3/b19-12+/t17-/m1/s1
InChIKeyRPFVHEBEIOLOJQ-MIQLPHMESA-N
XLogP3.73
TPSA88.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.73
H-Bond Donors ≤ 50
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

(4-nitrophenyl) 1-(4-cyclopentyloxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
CID 163282358
(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)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 7299578
(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-(N-cycloheptyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135727483
(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
(4R)-5-methyl-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-4H-pyrazol-3-one
CID 11899526
(4-nitrophenyl) 1-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
CID 155721587
4-(N-cyclohexyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 135624875
4-(N-cyclopropyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 832171

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(N-cyclohexyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one?
The IUPAC name of (4R)-4-(N-cyclohexyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one (CID 11894444) is (4R)-4-(N-cyclohexyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one.
What is the SMILES notation for (4R)-4-(N-cyclohexyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one?
The canonical SMILES for (4R)-4-(N-cyclohexyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one is CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H]1/C(C)=N/C1CCCCC1.
What is the InChIKey of (4R)-4-(N-cyclohexyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one?
The InChIKey is RPFVHEBEIOLOJQ-MIQLPHMESA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12(19-14-6-4-3-5-7-14)17-13(2)20-21(18(17)23)15-8-10-16(11-9-15)22(24)25/h8-11,14,17H,3-7H2,1-2H3/b19-12+/t17-/m1/s1.
What are the key properties of (4R)-4-(N-cyclohexyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one?
(4R)-4-(N-cyclohexyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one has a molecular weight of 342.40 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(N-cyclohexyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 11894444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).