N-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2,4-dinitroaniline

C17H14N6O4 — CID 4230597

IUPACN-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2,4-dinitroaniline
SMILESCc1nn(-c2ccccc2)cc1C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N6O4/c1-12-13(11-21(20-12)14-5-3-2-4-6-14)10-18-19-16-8-7-15(22(24)25)9-17(16)23(26)27/h2-11,19H,1H3
InChIKeyMINGECCMJUXIBN-UHFFFAOYSA-N
MW366.34 g/mol
LogP3.44
Rot. Bonds6

About N-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2,4-dinitroaniline

N-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2,4-dinitroaniline (PubChem CID 4230597) has the molecular formula C17H14N6O4 and a molecular weight of 366.34 g/mol. Its IUPAC name is N-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2,4-dinitroaniline
PubChem CID4230597
Molecular FormulaC17H14N6O4
Molecular Weight366.34 g/mol
Exact Mass366.11
IUPAC NameN-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2,4-dinitroaniline
SMILESCc1nn(-c2ccccc2)cc1C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N6O4/c1-12-13(11-21(20-12)14-5-3-2-4-6-14)10-18-19-16-8-7-15(22(24)25)9-17(16)23(26)27/h2-11,19H,1H3
InChIKeyMINGECCMJUXIBN-UHFFFAOYSA-N
XLogP3.44
TPSA128.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.44
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-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
CID 3601951
N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
CID 126007812
N-[(4-methyl-3-pyridinyl)methylideneamino]-2,4-dinitroaniline
CID 2752399
2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 5463188
N-[(Z)-(3,5-dimethyl-1,2-thiazol-4-yl)methylideneamino]-2,4-dinitroaniline
CID 6185581
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline
CID 126009433
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 126071232
2,4-dinitro-N-[(E)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline
CID 98114987
2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-methylphenol
CID 137129355
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-nitrophenol
CID 135537481
N-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
CID 9194780

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2,4-dinitroaniline (CID 4230597) is N-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2,4-dinitroaniline is Cc1nn(-c2ccccc2)cc1C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2,4-dinitroaniline?
The InChIKey is MINGECCMJUXIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O4/c1-12-13(11-21(20-12)14-5-3-2-4-6-14)10-18-19-16-8-7-15(22(24)25)9-17(16)23(26)27/h2-11,19H,1H3.
What are the key properties of N-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2,4-dinitroaniline?
N-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2,4-dinitroaniline has a molecular weight of 366.34 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 4230597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).