2-[(3-methylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine

C12H12N4O — CID 79973306

IUPAC2-[(3-methylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine
SMILESCc1ccn(Cc2nc3cc(N)ccc3o2)n1
InChIInChI=1S/C12H12N4O/c1-8-4-5-16(15-8)7-12-14-10-6-9(13)2-3-11(10)17-12/h2-6H,7,13H2,1H3
InChIKeyVWVQTNYTOARQFZ-UHFFFAOYSA-N
MW228.26 g/mol
LogP1.96
Rot. Bonds2

About 2-[(3-methylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine

2-[(3-methylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine (PubChem CID 79973306) has the molecular formula C12H12N4O and a molecular weight of 228.26 g/mol. Its IUPAC name is 2-[(3-methylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(3-methylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine
PubChem CID79973306
Molecular FormulaC12H12N4O
Molecular Weight228.26 g/mol
Exact Mass228.10
IUPAC Name2-[(3-methylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine
SMILESCc1ccn(Cc2nc3cc(N)ccc3o2)n1
InChIInChI=1S/C12H12N4O/c1-8-4-5-16(15-8)7-12-14-10-6-9(13)2-3-11(10)17-12/h2-6H,7,13H2,1H3
InChIKeyVWVQTNYTOARQFZ-UHFFFAOYSA-N
XLogP1.96
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.96
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-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine
CID 79964659
2-[(5-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine
CID 79960177
2-(azocan-1-ylmethyl)-1,3-benzoxazol-5-amine
CID 79964558
2-[(2-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine
CID 79960161
2-[(2-ethylimidazol-1-yl)methyl]-1,3-benzoxazol-5-amine
CID 79964489
3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one
CID 79972147
2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-5-amine
CID 114462412
2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazol-5-amine
CID 79959773
2-[4-[(5-amino-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]ethanol
CID 79964992
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine
CID 79971087
1-[(5-amino-1,3-benzoxazol-2-yl)methyl]pyrimidine-2,4-dione
CID 79964658
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzoxazol-5-amine
CID 79959759

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(3-methylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine (CID 79973306) is 2-[(3-methylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(3-methylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(3-methylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine is Cc1ccn(Cc2nc3cc(N)ccc3o2)n1.
What is the InChIKey of 2-[(3-methylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine?
The InChIKey is VWVQTNYTOARQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-8-4-5-16(15-8)7-12-14-10-6-9(13)2-3-11(10)17-12/h2-6H,7,13H2,1H3.
What are the key properties of 2-[(3-methylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine?
2-[(3-methylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine has a molecular weight of 228.26 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79973306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).