N-[(1-methylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine

C12H11N5O3 — CID 79884192

IUPACN-[(1-methylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
SMILESCn1cc(CNc2nc3c([N+](=O)[O-])cccc3o2)cn1
InChIInChI=1S/C12H11N5O3/c1-16-7-8(6-14-16)5-13-12-15-11-9(17(18)19)3-2-4-10(11)20-12/h2-4,6-7H,5H2,1H3,(H,13,15)
InChIKeyDWXXUFAWLPXPDB-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.08
Rot. Bonds4

About N-[(1-methylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine

N-[(1-methylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine (PubChem CID 79884192) has the molecular formula C12H11N5O3 and a molecular weight of 273.25 g/mol. Its IUPAC name is N-[(1-methylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[(1-methylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
PubChem CID79884192
Molecular FormulaC12H11N5O3
Molecular Weight273.25 g/mol
Exact Mass273.09
IUPAC NameN-[(1-methylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
SMILESCn1cc(CNc2nc3c([N+](=O)[O-])cccc3o2)cn1
InChIInChI=1S/C12H11N5O3/c1-16-7-8(6-14-16)5-13-12-15-11-9(17(18)19)3-2-4-10(11)20-12/h2-4,6-7H,5H2,1H3,(H,13,15)
InChIKeyDWXXUFAWLPXPDB-UHFFFAOYSA-N
XLogP2.08
TPSA99.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.08
H-Bond Donors ≤ 51
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

N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 115990568
N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
N-[(5-methylthiophen-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79883534
N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884183
N-[(2-bromophenyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79881157
4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine
CID 79881677
4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazol-2-amine
CID 106403200
N-hexyl-4-nitro-1,3-benzoxazol-2-amine
CID 79883549
N-(4-methylpiperazin-1-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 83018232
6-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80816559
4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine
CID 104762353
2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277834

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine (CID 79884192) is N-[(1-methylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[(1-methylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[(1-methylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine is Cn1cc(CNc2nc3c([N+](=O)[O-])cccc3o2)cn1.
What is the InChIKey of N-[(1-methylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine?
The InChIKey is DWXXUFAWLPXPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O3/c1-16-7-8(6-14-16)5-13-12-15-11-9(17(18)19)3-2-4-10(11)20-12/h2-4,6-7H,5H2,1H3,(H,13,15).
What are the key properties of N-[(1-methylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine?
N-[(1-methylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine has a molecular weight of 273.25 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79884192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).