N-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline

C18H15FN6O4 — CID 9194780

IUPACN-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H15FN6O4/c1-11-16(12(2)23(22-11)14-5-3-13(19)4-6-14)10-20-21-17-8-7-15(24(26)27)9-18(17)25(28)29/h3-10,21H,1-2H3/b20-10-
InChIKeyUJHNUUYLYDKHPY-JMIUGGIZSA-N
MW398.35 g/mol
LogP3.89
Rot. Bonds6

About N-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline

N-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline (PubChem CID 9194780) has the molecular formula C18H15FN6O4 and a molecular weight of 398.35 g/mol. Its IUPAC name is N-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
PubChem CID9194780
Molecular FormulaC18H15FN6O4
Molecular Weight398.35 g/mol
Exact Mass398.11
IUPAC NameN-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H15FN6O4/c1-11-16(12(2)23(22-11)14-5-3-13(19)4-6-14)10-20-21-17-8-7-15(24(26)27)9-18(17)25(28)29/h3-10,21H,1-2H3/b20-10-
InChIKeyUJHNUUYLYDKHPY-JMIUGGIZSA-N
XLogP3.89
TPSA128.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
CID 126007812
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
CID 3920940
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[(Z)-(3,5-dimethyl-1,2-thiazol-4-yl)methylideneamino]-2,4-dinitroaniline
CID 6185581
2-[2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide
CID 5099350
2-[[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 4841574
N-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2,4-dinitroaniline
CID 4230597
2-[[2-[(2Z)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6530135
N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline
CID 126009433
4-bromo-N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]aniline
CID 126001852
2-(4-chlorophenyl)-4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one
CID 3644709
5-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-hydroxy-2-methyl-1H-pyrimidin-6-one
CID 135455298

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline (CID 9194780) is N-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline is Cc1nn(-c2ccc(F)cc2)c(C)c1/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline?
The InChIKey is UJHNUUYLYDKHPY-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H15FN6O4/c1-11-16(12(2)23(22-11)14-5-3-13(19)4-6-14)10-20-21-17-8-7-15(24(26)27)9-18(17)25(28)29/h3-10,21H,1-2H3/b20-10-.
What are the key properties of N-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline?
N-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline has a molecular weight of 398.35 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 9194780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).