1,5-dimethyl-4-nitro-N-[(4-nitrophenyl)methylideneamino]pyrazol-3-amine

C12H12N6O4 — CID 3774421

IUPAC1,5-dimethyl-4-nitro-N-[(4-nitrophenyl)methylideneamino]pyrazol-3-amine
SMILESCc1c([N+](=O)[O-])c(NN=Cc2ccc([N+](=O)[O-])cc2)nn1C
InChIInChI=1S/C12H12N6O4/c1-8-11(18(21)22)12(15-16(8)2)14-13-7-9-3-5-10(6-4-9)17(19)20/h3-7H,1-2H3,(H,14,15)
InChIKeyITCPGBRKJXBRSA-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.99
Rot. Bonds5

About 1,5-dimethyl-4-nitro-N-[(4-nitrophenyl)methylideneamino]pyrazol-3-amine

1,5-dimethyl-4-nitro-N-[(4-nitrophenyl)methylideneamino]pyrazol-3-amine (PubChem CID 3774421) has the molecular formula C12H12N6O4 and a molecular weight of 304.27 g/mol. Its IUPAC name is 1,5-dimethyl-4-nitro-N-[(4-nitrophenyl)methylideneamino]pyrazol-3-amine.

Molecular Properties

Compound Name1,5-dimethyl-4-nitro-N-[(4-nitrophenyl)methylideneamino]pyrazol-3-amine
PubChem CID3774421
Molecular FormulaC12H12N6O4
Molecular Weight304.27 g/mol
Exact Mass304.09
IUPAC Name1,5-dimethyl-4-nitro-N-[(4-nitrophenyl)methylideneamino]pyrazol-3-amine
SMILESCc1c([N+](=O)[O-])c(NN=Cc2ccc([N+](=O)[O-])cc2)nn1C
InChIInChI=1S/C12H12N6O4/c1-8-11(18(21)22)12(15-16(8)2)14-13-7-9-3-5-10(6-4-9)17(19)20/h3-7H,1-2H3,(H,14,15)
InChIKeyITCPGBRKJXBRSA-UHFFFAOYSA-N
XLogP1.99
TPSA128.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.99
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

4,6-dimethyl-N-[(4-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 1420807
1,3-dimethyl-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide
CID 6873486
4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 5377402
4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
CID 98511539
4-methyl-2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 86207768
4-(4-methylphenyl)sulfonyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 9461260
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
2-(4-methylphenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-amine
CID 5339803
6-methyl-N-[(4-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanylpyrimidin-4-amine
CID 3074009
6-chloro-2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 6138585
6-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidine-2,4-dione
CID 3578212
4-nitro-N-[(Z)-(4-pyrrol-1-ylphenyl)methylideneamino]aniline
CID 40606782

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-nitro-N-[(4-nitrophenyl)methylideneamino]pyrazol-3-amine?
The IUPAC name of 1,5-dimethyl-4-nitro-N-[(4-nitrophenyl)methylideneamino]pyrazol-3-amine (CID 3774421) is 1,5-dimethyl-4-nitro-N-[(4-nitrophenyl)methylideneamino]pyrazol-3-amine.
What is the SMILES notation for 1,5-dimethyl-4-nitro-N-[(4-nitrophenyl)methylideneamino]pyrazol-3-amine?
The canonical SMILES for 1,5-dimethyl-4-nitro-N-[(4-nitrophenyl)methylideneamino]pyrazol-3-amine is Cc1c([N+](=O)[O-])c(NN=Cc2ccc([N+](=O)[O-])cc2)nn1C.
What is the InChIKey of 1,5-dimethyl-4-nitro-N-[(4-nitrophenyl)methylideneamino]pyrazol-3-amine?
The InChIKey is ITCPGBRKJXBRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O4/c1-8-11(18(21)22)12(15-16(8)2)14-13-7-9-3-5-10(6-4-9)17(19)20/h3-7H,1-2H3,(H,14,15).
What are the key properties of 1,5-dimethyl-4-nitro-N-[(4-nitrophenyl)methylideneamino]pyrazol-3-amine?
1,5-dimethyl-4-nitro-N-[(4-nitrophenyl)methylideneamino]pyrazol-3-amine has a molecular weight of 304.27 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-nitro-N-[(4-nitrophenyl)methylideneamino]pyrazol-3-amine is sourced from PubChem (CID 3774421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).