N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine

C10H9N7O3 — CID 79531329

IUPACN-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESNc1[nH]ncc1CNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C10H9N7O3/c11-10-5(4-13-14-10)3-12-6-1-2-7(17(18)19)9-8(6)15-20-16-9/h1-2,4,12H,3H2,(H3,11,13,14)
InChIKeyCIFDTZNSMGQNAY-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.05
Rot. Bonds4

About N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine

N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 79531329) has the molecular formula C10H9N7O3 and a molecular weight of 275.23 g/mol. Its IUPAC name is N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID79531329
Molecular FormulaC10H9N7O3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC NameN-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESNc1[nH]ncc1CNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C10H9N7O3/c11-10-5(4-13-14-10)3-12-6-1-2-7(17(18)19)9-8(6)15-20-16-9/h1-2,4,12H,3H2,(H3,11,13,14)
InChIKeyCIFDTZNSMGQNAY-UHFFFAOYSA-N
XLogP1.05
TPSA148.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(2,4-dinitroanilino)methyl]-1H-pyrazol-5-amine
CID 79530294
1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749920
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
N-[(6-methyl-3-pyridinyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 60965591
N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-amine
CID 103519650
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1H-pyrazol-5-amine
CID 79529878
4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine
CID 43517302
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-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine
CID 55228961
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841

Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 79531329) is N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine is Nc1[nH]ncc1CNc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is CIFDTZNSMGQNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N7O3/c11-10-5(4-13-14-10)3-12-6-1-2-7(17(18)19)9-8(6)15-20-16-9/h1-2,4,12H,3H2,(H3,11,13,14).
What are the key properties of N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 275.23 g/mol, XLogP of 1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 79531329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).