N-[[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-nitroaniline

C18H15Cl2N5O2 — CID 3918515

IUPACN-[[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-nitroaniline
SMILESCc1nn(Cc2ccc(Cl)cc2)c(Cl)c1C=NNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15Cl2N5O2/c1-12-17(10-21-22-15-3-2-4-16(9-15)25(26)27)18(20)24(23-12)11-13-5-7-14(19)8-6-13/h2-10,22H,11H2,1H3
InChIKeyFKJHUXCLBBPHOX-UHFFFAOYSA-N
MW404.26 g/mol
LogP4.90
Rot. Bonds6

About N-[[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-nitroaniline

N-[[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-nitroaniline (PubChem CID 3918515) has the molecular formula C18H15Cl2N5O2 and a molecular weight of 404.26 g/mol. Its IUPAC name is N-[[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-nitroaniline.

Molecular Properties

Compound NameN-[[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-nitroaniline
PubChem CID3918515
Molecular FormulaC18H15Cl2N5O2
Molecular Weight404.26 g/mol
Exact Mass403.06
IUPAC NameN-[[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-nitroaniline
SMILESCc1nn(Cc2ccc(Cl)cc2)c(Cl)c1C=NNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15Cl2N5O2/c1-12-17(10-21-22-15-3-2-4-16(9-15)25(26)27)18(20)24(23-12)11-13-5-7-14(19)8-6-13/h2-10,22H,11H2,1H3
InChIKeyFKJHUXCLBBPHOX-UHFFFAOYSA-N
XLogP4.90
TPSA85.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 54.90
H-Bond Donors ≤ 51
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

N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitroaniline
CID 9077428
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
CID 3920940
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 5151953
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-nitroaniline
CID 6174360
3-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline
CID 3634542
N-(2-chloroethylideneamino)-3-nitroaniline
CID 110842338
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-nitroaniline
CID 9143233
3-[(2E)-2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid
CID 16555818
3-chloro-N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]benzamide
CID 9174909
N-[(2-methylphenyl)methylideneamino]-3-nitroaniline
CID 4617596
3-chloro-N-[(Z)-(3-nitrophenyl)methylideneamino]aniline
CID 9076615
4-hydroxy-6-methyl-3-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]pyran-2-one
CID 135777568

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-nitroaniline?
The IUPAC name of N-[[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-nitroaniline (CID 3918515) is N-[[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-nitroaniline.
What is the SMILES notation for N-[[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-nitroaniline?
The canonical SMILES for N-[[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-nitroaniline is Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1C=NNc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-nitroaniline?
The InChIKey is FKJHUXCLBBPHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5O2/c1-12-17(10-21-22-15-3-2-4-16(9-15)25(26)27)18(20)24(23-12)11-13-5-7-14(19)8-6-13/h2-10,22H,11H2,1H3.
What are the key properties of N-[[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-nitroaniline?
N-[[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-nitroaniline has a molecular weight of 404.26 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-nitroaniline is sourced from PubChem (CID 3918515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).