N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline

C18H14ClFN6O4 — CID 3920940

IUPACN-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H14ClFN6O4/c1-11-15(18(19)24(23-11)10-12-2-4-13(20)5-3-12)9-21-22-16-7-6-14(25(27)28)8-17(16)26(29)30/h2-9,22H,10H2,1H3
InChIKeyUNBIKTDBYKQTMA-UHFFFAOYSA-N
MW432.80 g/mol
LogP4.29
Rot. Bonds7

About N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline

N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline (PubChem CID 3920940) has the molecular formula C18H14ClFN6O4 and a molecular weight of 432.80 g/mol. Its IUPAC name is N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
PubChem CID3920940
Molecular FormulaC18H14ClFN6O4
Molecular Weight432.80 g/mol
Exact Mass432.07
IUPAC NameN-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H14ClFN6O4/c1-11-15(18(19)24(23-11)10-12-2-4-13(20)5-3-12)9-21-22-16-7-6-14(25(27)28)8-17(16)26(29)30/h2-9,22H,10H2,1H3
InChIKeyUNBIKTDBYKQTMA-UHFFFAOYSA-N
XLogP4.29
TPSA128.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.80
LogP ≤ 54.29
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-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
CID 9194780
N-[[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-nitroaniline
CID 3918515
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 5151953
N-[(Z)-(3,5-dimethyl-1,2-thiazol-4-yl)methylideneamino]-2,4-dinitroaniline
CID 6185581
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]oxamide
CID 2635604
2-(4-chlorophenyl)-4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one
CID 3644709
2-[2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide
CID 5099350
N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline
CID 126009433
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-hydroxybenzamide
CID 5137601
N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitroaniline
CID 9077428

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline (CID 3920940) is N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline is Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline?
The InChIKey is UNBIKTDBYKQTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN6O4/c1-11-15(18(19)24(23-11)10-12-2-4-13(20)5-3-12)9-21-22-16-7-6-14(25(27)28)8-17(16)26(29)30/h2-9,22H,10H2,1H3.
What are the key properties of N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline?
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline has a molecular weight of 432.80 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 3920940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).