2-(3,4,5-trimethylpyrazol-1-yl)-1,3-benzoxazol-6-amine

C13H14N4O — CID 79892675

IUPAC2-(3,4,5-trimethylpyrazol-1-yl)-1,3-benzoxazol-6-amine
SMILESCc1nn(-c2nc3ccc(N)cc3o2)c(C)c1C
InChIInChI=1S/C13H14N4O/c1-7-8(2)16-17(9(7)3)13-15-11-5-4-10(14)6-12(11)18-13/h4-6H,14H2,1-3H3
InChIKeyQGKWVWPVWIPDJU-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.52
Rot. Bonds1

About 2-(3,4,5-trimethylpyrazol-1-yl)-1,3-benzoxazol-6-amine

2-(3,4,5-trimethylpyrazol-1-yl)-1,3-benzoxazol-6-amine (PubChem CID 79892675) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-(3,4,5-trimethylpyrazol-1-yl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(3,4,5-trimethylpyrazol-1-yl)-1,3-benzoxazol-6-amine
PubChem CID79892675
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name2-(3,4,5-trimethylpyrazol-1-yl)-1,3-benzoxazol-6-amine
SMILESCc1nn(-c2nc3ccc(N)cc3o2)c(C)c1C
InChIInChI=1S/C13H14N4O/c1-7-8(2)16-17(9(7)3)13-15-11-5-4-10(14)6-12(11)18-13/h4-6H,14H2,1-3H3
InChIKeyQGKWVWPVWIPDJU-UHFFFAOYSA-N
XLogP2.52
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(5,6-dimethylbenzimidazol-1-yl)-1,3-benzoxazol-6-amine
CID 79883035
2-(azepan-1-yl)-1,3-benzoxazol-6-amine
CID 79891137
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-5-amine
CID 79891210
2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-amine
CID 79893410
2-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1,3-benzoxazol-6-amine
CID 79882824
3-methoxy-4-(3,4,5-trimethylpyrazol-1-yl)aniline
CID 82513091
2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-benzoxazol-6-amine
CID 79893232
2-[4-(2-methylpropyl)piperazin-1-yl]-1,3-benzoxazol-6-amine
CID 79893228
2-tert-butyl-1,3-benzoxazol-6-amine
CID 39112039
2-[(4-methylphenyl)methyl]-1,3-benzoxazol-6-amine
CID 43152427
2-(3-methylthiomorpholin-4-yl)-1,3-benzoxazol-6-amine
CID 79893164
2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine
CID 79997780

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethylpyrazol-1-yl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(3,4,5-trimethylpyrazol-1-yl)-1,3-benzoxazol-6-amine (CID 79892675) is 2-(3,4,5-trimethylpyrazol-1-yl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(3,4,5-trimethylpyrazol-1-yl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(3,4,5-trimethylpyrazol-1-yl)-1,3-benzoxazol-6-amine is Cc1nn(-c2nc3ccc(N)cc3o2)c(C)c1C.
What is the InChIKey of 2-(3,4,5-trimethylpyrazol-1-yl)-1,3-benzoxazol-6-amine?
The InChIKey is QGKWVWPVWIPDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-7-8(2)16-17(9(7)3)13-15-11-5-4-10(14)6-12(11)18-13/h4-6H,14H2,1-3H3.
What are the key properties of 2-(3,4,5-trimethylpyrazol-1-yl)-1,3-benzoxazol-6-amine?
2-(3,4,5-trimethylpyrazol-1-yl)-1,3-benzoxazol-6-amine has a molecular weight of 242.28 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethylpyrazol-1-yl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 79892675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).