4-[(2,4-dinitroanilino)methyl]-1H-pyrazol-5-amine

C10H10N6O4 — CID 79530294

IUPAC4-[(2,4-dinitroanilino)methyl]-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N6O4/c11-10-6(5-13-14-10)4-12-8-2-1-7(15(17)18)3-9(8)16(19)20/h1-3,5,12H,4H2,(H3,11,13,14)
InChIKeyWXXAJIOOFWBKSX-UHFFFAOYSA-N
MW278.23 g/mol
LogP1.42
Rot. Bonds5

About 4-[(2,4-dinitroanilino)methyl]-1H-pyrazol-5-amine

4-[(2,4-dinitroanilino)methyl]-1H-pyrazol-5-amine (PubChem CID 79530294) has the molecular formula C10H10N6O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is 4-[(2,4-dinitroanilino)methyl]-1H-pyrazol-5-amine.

Molecular Properties

Compound Name4-[(2,4-dinitroanilino)methyl]-1H-pyrazol-5-amine
PubChem CID79530294
Molecular FormulaC10H10N6O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Name4-[(2,4-dinitroanilino)methyl]-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N6O4/c11-10-6(5-13-14-10)4-12-8-2-1-7(15(17)18)3-9(8)16(19)20/h1-3,5,12H,4H2,(H3,11,13,14)
InChIKeyWXXAJIOOFWBKSX-UHFFFAOYSA-N
XLogP1.42
TPSA153.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1H-pyrazol-5-amine
CID 79529878
N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 79531329
1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749920
4-[(4-methyl-3-nitroanilino)methyl]-1H-pyrazol-5-amine
CID 79530019
N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-amine
CID 103519650
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]-1H-pyrazol-5-amine
CID 79530445
N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methyl-4-nitrobenzamide
CID 79530745
2-(2,4-dinitroanilino)acetate
CID 4738135
1-N-(2,4-dinitrophenyl)-2-methylpropane-1,2-diamine
CID 78954587
4-[(2,4-dinitroanilino)methyl]phenol
CID 46530969
2,4-dinitro-N-(pyridin-2-ylmethyl)aniline
CID 3442927

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dinitroanilino)methyl]-1H-pyrazol-5-amine?
The IUPAC name of 4-[(2,4-dinitroanilino)methyl]-1H-pyrazol-5-amine (CID 79530294) is 4-[(2,4-dinitroanilino)methyl]-1H-pyrazol-5-amine.
What is the SMILES notation for 4-[(2,4-dinitroanilino)methyl]-1H-pyrazol-5-amine?
The canonical SMILES for 4-[(2,4-dinitroanilino)methyl]-1H-pyrazol-5-amine is Nc1[nH]ncc1CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2,4-dinitroanilino)methyl]-1H-pyrazol-5-amine?
The InChIKey is WXXAJIOOFWBKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O4/c11-10-6(5-13-14-10)4-12-8-2-1-7(15(17)18)3-9(8)16(19)20/h1-3,5,12H,4H2,(H3,11,13,14).
What are the key properties of 4-[(2,4-dinitroanilino)methyl]-1H-pyrazol-5-amine?
4-[(2,4-dinitroanilino)methyl]-1H-pyrazol-5-amine has a molecular weight of 278.23 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dinitroanilino)methyl]-1H-pyrazol-5-amine is sourced from PubChem (CID 79530294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).