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

C13H13N5O3 — CID 115990568

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
SMILESCc1nn(C)cc1CNc1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C13H13N5O3/c1-8-9(7-17(2)16-8)6-14-13-15-12-10(18(19)20)4-3-5-11(12)21-13/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyIUWUUMBHZNWAEI-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.39
Rot. Bonds4

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

N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine (PubChem CID 115990568) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
PubChem CID115990568
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
SMILESCc1nn(C)cc1CNc1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C13H13N5O3/c1-8-9(7-17(2)16-8)6-14-13-15-12-10(18(19)20)4-3-5-11(12)21-13/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyIUWUUMBHZNWAEI-UHFFFAOYSA-N
XLogP2.39
TPSA99.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.39
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-methylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884192
N-[(2-bromophenyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79881157
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
4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine
CID 104762353
4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazol-2-amine
CID 106403200
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 22209381
N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884183
N-hexyl-4-nitro-1,3-benzoxazol-2-amine
CID 79883549
N-[(1,3-dimethylpyrazol-4-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine
CID 115991964
4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine
CID 79881677
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline
CID 83089738

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine (CID 115990568) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine is Cc1nn(C)cc1CNc1nc2c([N+](=O)[O-])cccc2o1.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine?
The InChIKey is IUWUUMBHZNWAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c1-8-9(7-17(2)16-8)6-14-13-15-12-10(18(19)20)4-3-5-11(12)21-13/h3-5,7H,6H2,1-2H3,(H,14,15).
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine has a molecular weight of 287.28 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 115990568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).