N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-benzoxazol-2-amine

C13H13N5O3 — CID 107463583

IUPACN-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-benzoxazol-2-amine
SMILESCCc1nn(C)cc1Nc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C13H13N5O3/c1-3-9-11(7-17(2)16-9)15-13-14-10-6-8(18(19)20)4-5-12(10)21-13/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyYJQGNKPNLZIAPF-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.78
Rot. Bonds4

About N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-benzoxazol-2-amine

N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-benzoxazol-2-amine (PubChem CID 107463583) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-benzoxazol-2-amine
PubChem CID107463583
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC NameN-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-benzoxazol-2-amine
SMILESCCc1nn(C)cc1Nc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C13H13N5O3/c1-3-9-11(7-17(2)16-9)15-13-14-10-6-8(18(19)20)4-5-12(10)21-13/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyYJQGNKPNLZIAPF-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
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

3-ethyl-1-methyl-N-(2-methyl-5-nitrophenyl)pyrazol-4-amine
CID 107463745
5-nitro-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]phenol
CID 139785820
6-chloro-N-(3-ethyl-1-methylpyrazol-4-yl)-4-nitropyridin-2-amine
CID 114070886
4-chloro-3-N-(5-nitro-1,3-benzoxazol-2-yl)benzene-1,3-diamine
CID 79881200
3-ethyl-N-(3-hydrazinyl-5-nitrophenyl)-1-methylpyrazol-4-amine
CID 107465279
N',N'-diethyl-N-(5-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 79884404
3-bromo-N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitropyridin-2-amine
CID 103908160
N-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine
CID 79882875
ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate
CID 79883961
3-ethyl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-methylpyrazol-4-amine
CID 107462923
N-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-5-nitrobenzamide
CID 107462590
2-(4-nitroanilino)-1,3-benzoxazol-5-ol
CID 142736200

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-benzoxazol-2-amine (CID 107463583) is N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-benzoxazol-2-amine is CCc1nn(C)cc1Nc1nc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-benzoxazol-2-amine?
The InChIKey is YJQGNKPNLZIAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c1-3-9-11(7-17(2)16-9)15-13-14-10-6-8(18(19)20)4-5-12(10)21-13/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-benzoxazol-2-amine?
N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-benzoxazol-2-amine has a molecular weight of 287.28 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 107463583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).