2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine

C13H13ClN4O — CID 79964659

IUPAC2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine
SMILESCc1nn(Cc2nc3cc(N)ccc3o2)c(C)c1Cl
InChIInChI=1S/C13H13ClN4O/c1-7-13(14)8(2)18(17-7)6-12-16-10-5-9(15)3-4-11(10)19-12/h3-5H,6,15H2,1-2H3
InChIKeyXYIZTTMFEBBUKC-UHFFFAOYSA-N
MW276.73 g/mol
LogP2.93
Rot. Bonds2

About 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine

2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine (PubChem CID 79964659) has the molecular formula C13H13ClN4O and a molecular weight of 276.73 g/mol. Its IUPAC name is 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine
PubChem CID79964659
Molecular FormulaC13H13ClN4O
Molecular Weight276.73 g/mol
Exact Mass276.08
IUPAC Name2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine
SMILESCc1nn(Cc2nc3cc(N)ccc3o2)c(C)c1Cl
InChIInChI=1S/C13H13ClN4O/c1-7-13(14)8(2)18(17-7)6-12-16-10-5-9(15)3-4-11(10)19-12/h3-5H,6,15H2,1-2H3
InChIKeyXYIZTTMFEBBUKC-UHFFFAOYSA-N
XLogP2.93
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine (CID 79964659) is 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine is Cc1nn(Cc2nc3cc(N)ccc3o2)c(C)c1Cl.
What is the InChIKey of 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine?
The InChIKey is XYIZTTMFEBBUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O/c1-7-13(14)8(2)18(17-7)6-12-16-10-5-9(15)3-4-11(10)19-12/h3-5H,6,15H2,1-2H3.
What are the key properties of 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine?
2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine has a molecular weight of 276.73 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79964659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).