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

C19H17ClN4O3 — CID 135644464

IUPAC4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESC/C(=N\Cc1ccccc1Cl)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C19H17ClN4O3/c1-12(21-11-14-5-3-4-6-17(14)20)18-13(2)22-23(19(18)25)15-7-9-16(10-8-15)24(26)27/h3-10,22H,11H2,1-2H3/b21-12+
InChIKeyGZPAJDXZEPKPMC-CIAFOILYSA-N
MW384.82 g/mol
LogP4.04
Rot. Bonds5

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

4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one (PubChem CID 135644464) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is 4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
PubChem CID135644464
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESC/C(=N\Cc1ccccc1Cl)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C19H17ClN4O3/c1-12(21-11-14-5-3-4-6-17(14)20)18-13(2)22-23(19(18)25)15-7-9-16(10-8-15)24(26)27/h3-10,22H,11H2,1-2H3/b21-12+
InChIKeyGZPAJDXZEPKPMC-CIAFOILYSA-N
XLogP4.04
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 54.04
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-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135727532
4-(N-cyclopropyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 832171
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]-2-(4-fluorophenyl)-5-phenyl-1H-pyrazol-3-one
CID 135728422
4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 3127110
2-(1,3-benzothiazol-2-yl)-4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 3767949
methyl 2-[4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728154
4-(N-cycloheptyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135727483
4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135727485
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-butyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 135728377
2-bromo-N-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 137025083

Frequently Asked Questions

What is the IUPAC name of 4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one (CID 135644464) is 4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one is C/C(=N\Cc1ccccc1Cl)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of 4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The InChIKey is GZPAJDXZEPKPMC-CIAFOILYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-12(21-11-14-5-3-4-6-17(14)20)18-13(2)22-23(19(18)25)15-7-9-16(10-8-15)24(26)27/h3-10,22H,11H2,1-2H3/b21-12+.
What are the key properties of 4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one?
4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one has a molecular weight of 384.82 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 135644464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).