4-isocyano-1-methyl-3-(4-nitrophenyl)pyrazol-5-amine

C11H9N5O2 — CID 58506766

IUPAC4-isocyano-1-methyl-3-(4-nitrophenyl)pyrazol-5-amine
SMILES[C-]#[N+]c1c(-c2ccc([N+](=O)[O-])cc2)nn(C)c1N
InChIInChI=1S/C11H9N5O2/c1-13-10-9(14-15(2)11(10)12)7-3-5-8(6-4-7)16(17)18/h3-6H,12H2,2H3
InChIKeyAMVOPEABWPPUFH-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.13
Rot. Bonds2

About 4-isocyano-1-methyl-3-(4-nitrophenyl)pyrazol-5-amine

4-isocyano-1-methyl-3-(4-nitrophenyl)pyrazol-5-amine (PubChem CID 58506766) has the molecular formula C11H9N5O2 and a molecular weight of 243.23 g/mol. Its IUPAC name is 4-isocyano-1-methyl-3-(4-nitrophenyl)pyrazol-5-amine.

Molecular Properties

Compound Name4-isocyano-1-methyl-3-(4-nitrophenyl)pyrazol-5-amine
PubChem CID58506766
Molecular FormulaC11H9N5O2
Molecular Weight243.23 g/mol
Exact Mass243.08
IUPAC Name4-isocyano-1-methyl-3-(4-nitrophenyl)pyrazol-5-amine
SMILES[C-]#[N+]c1c(-c2ccc([N+](=O)[O-])cc2)nn(C)c1N
InChIInChI=1S/C11H9N5O2/c1-13-10-9(14-15(2)11(10)12)7-3-5-8(6-4-7)16(17)18/h3-6H,12H2,2H3
InChIKeyAMVOPEABWPPUFH-UHFFFAOYSA-N
XLogP2.13
TPSA91.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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

1-Methyl-3-phenyl-1H-pyrazol-5-amine
CID 517779
1-(4-fluorobenzyl)-5-methyl-3-nitro-1H-pyrazole
CID 1506733
N-methyl-1-(4-methylphenyl)-4-nitro-1H-pyrazol-5-amine
CID 4318318
1-(2-Fluoro-benzyl)-5-methyl-3-nitro-1H-pyrazole
CID 823300
Benzyl-[4-(1,5-dimethyl-4-nitro-1H-pyrazol-3-ylazo)-phenyl]-ethyl-amine
CID 3651651
3-Methyl-1-(2-methylphenyl)-4-nitrosopyrazol-5-amine
CID 4036674
(1E)-1-(2,4-difluorophenyl)ethanone (1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)hydrazone
CID 9629922
1,3-dimethyl-4-(3-nitrophenyl)-7,8-dihydro-6H-pyrazolo[5,4-e][1,4]diazepine
CID 136114679
5-amino-1-tert-butyl-3-(4-nitro-phenyl)-1H-pyrazole-4-carbonitrile
CID 10589184
N-(4-diazonio-1,3-dimethylpyrazol-5-yl)-4-nitrobenzenecarboximidate
CID 85145611
(Z)-3-methyl-4-(2-(4-methyl-3-nitrophenyl)hydrazono)-1-phenyl-1H-pyrazol-5(4H)-imine
CID 1536740
5-Amino-1-methyl-4-nitroso-3-phenylpyrazole
CID 5325343

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-1-methyl-3-(4-nitrophenyl)pyrazol-5-amine?
The IUPAC name of 4-isocyano-1-methyl-3-(4-nitrophenyl)pyrazol-5-amine (CID 58506766) is 4-isocyano-1-methyl-3-(4-nitrophenyl)pyrazol-5-amine.
What is the SMILES notation for 4-isocyano-1-methyl-3-(4-nitrophenyl)pyrazol-5-amine?
The canonical SMILES for 4-isocyano-1-methyl-3-(4-nitrophenyl)pyrazol-5-amine is [C-]#[N+]c1c(-c2ccc([N+](=O)[O-])cc2)nn(C)c1N.
What is the InChIKey of 4-isocyano-1-methyl-3-(4-nitrophenyl)pyrazol-5-amine?
The InChIKey is AMVOPEABWPPUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O2/c1-13-10-9(14-15(2)11(10)12)7-3-5-8(6-4-7)16(17)18/h3-6H,12H2,2H3.
What are the key properties of 4-isocyano-1-methyl-3-(4-nitrophenyl)pyrazol-5-amine?
4-isocyano-1-methyl-3-(4-nitrophenyl)pyrazol-5-amine has a molecular weight of 243.23 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-1-methyl-3-(4-nitrophenyl)pyrazol-5-amine is sourced from PubChem (CID 58506766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).