4-(N-cycloheptyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one

C19H24N4O3 — CID 135727483

IUPAC4-(N-cycloheptyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESC/C(=N\C1CCCCCC1)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C19H24N4O3/c1-13(20-15-7-5-3-4-6-8-15)18-14(2)21-22(19(18)24)16-9-11-17(12-10-16)23(25)26/h9-12,15,21H,3-8H2,1-2H3/b20-13+
InChIKeyIEFHJLPNSJNSFP-DEDYPNTBSA-N
MW356.43 g/mol
LogP3.91
Rot. Bonds4

About 4-(N-cycloheptyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one

4-(N-cycloheptyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one (PubChem CID 135727483) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 4-(N-cycloheptyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(N-cycloheptyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
PubChem CID135727483
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name4-(N-cycloheptyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESC/C(=N\C1CCCCCC1)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C19H24N4O3/c1-13(20-15-7-5-3-4-6-8-15)18-14(2)21-22(19(18)24)16-9-11-17(12-10-16)23(25)26/h9-12,15,21H,3-8H2,1-2H3/b20-13+
InChIKeyIEFHJLPNSJNSFP-DEDYPNTBSA-N
XLogP3.91
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
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-(N-cyclopropyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 832171
4-(N-cyclohexyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 135624875
4-(N-cyclopentyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135728700
4-[N-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135727532
5-methyl-4-[(E)-C-methyl-N-pyridin-2-ylcarbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135727538
4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135644464
N-[(E)-1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-nitrobenzamide
CID 137035235
5-methyl-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135727606
4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135624684
2-bromo-N-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 137025083
4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 3127110
2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbonimidoyl]-1H-pyrazol-3-one
CID 135727526

Frequently Asked Questions

What is the IUPAC name of 4-(N-cycloheptyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-(N-cycloheptyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one (CID 135727483) is 4-(N-cycloheptyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-(N-cycloheptyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-(N-cycloheptyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one is C/C(=N\C1CCCCCC1)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of 4-(N-cycloheptyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The InChIKey is IEFHJLPNSJNSFP-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-13(20-15-7-5-3-4-6-8-15)18-14(2)21-22(19(18)24)16-9-11-17(12-10-16)23(25)26/h9-12,15,21H,3-8H2,1-2H3/b20-13+.
What are the key properties of 4-(N-cycloheptyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one?
4-(N-cycloheptyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one has a molecular weight of 356.43 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-cycloheptyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 135727483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).