1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine

C10H12N6O2 — CID 106749920

IUPAC1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine
SMILESNc1cc(NCc2cn[nH]c2N)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N6O2/c11-8-3-7(1-2-9(8)16(17)18)13-4-6-5-14-15-10(6)12/h1-3,5,13H,4,11H2,(H3,12,14,15)
InChIKeyLFYJJQRSCAQYTD-UHFFFAOYSA-N
MW248.25 g/mol
LogP1.09
Rot. Bonds4

About 1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine

1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine (PubChem CID 106749920) has the molecular formula C10H12N6O2 and a molecular weight of 248.25 g/mol. Its IUPAC name is 1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine
PubChem CID106749920
Molecular FormulaC10H12N6O2
Molecular Weight248.25 g/mol
Exact Mass248.10
IUPAC Name1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine
SMILESNc1cc(NCc2cn[nH]c2N)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N6O2/c11-8-3-7(1-2-9(8)16(17)18)13-4-6-5-14-15-10(6)12/h1-3,5,13H,4,11H2,(H3,12,14,15)
InChIKeyLFYJJQRSCAQYTD-UHFFFAOYSA-N
XLogP1.09
TPSA135.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-methyl-3-nitroanilino)methyl]-1H-pyrazol-5-amine
CID 79530019
4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]-1H-pyrazol-5-amine
CID 79530445
1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4-nitrobenzene-1,3-diamine
CID 106749219
4-[(2,4-dinitroanilino)methyl]-1H-pyrazol-5-amine
CID 79530294
3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline
CID 54896383
N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 79531329
N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-amine
CID 103519650
1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749266
1-N-[(2-bromo-5-fluorophenyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749067
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1H-pyrazol-5-amine
CID 79529878
4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,3-diamine
CID 91671674
N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-fluoro-4-nitrobenzenesulfonamide
CID 82844889

Frequently Asked Questions

What is the IUPAC name of 1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine (CID 106749920) is 1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine is Nc1cc(NCc2cn[nH]c2N)ccc1[N+](=O)[O-].
What is the InChIKey of 1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine?
The InChIKey is LFYJJQRSCAQYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O2/c11-8-3-7(1-2-9(8)16(17)18)13-4-6-5-14-15-10(6)12/h1-3,5,13H,4,11H2,(H3,12,14,15).
What are the key properties of 1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine?
1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine has a molecular weight of 248.25 g/mol, XLogP of 1.09, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106749920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).