N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-amine

C16H20N4O — CID 86782863

IUPACN-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-amine
SMILESCCCn1nc(C)c(CNc2nc3ccccc3o2)c1C
InChIInChI=1S/C16H20N4O/c1-4-9-20-12(3)13(11(2)19-20)10-17-16-18-14-7-5-6-8-15(14)21-16/h5-8H,4,9-10H2,1-3H3,(H,17,18)
InChIKeyOCRLJDUGLFFJGI-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.66
Rot. Bonds5

About N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-amine

N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-amine (PubChem CID 86782863) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-amine
PubChem CID86782863
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC NameN-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-amine
SMILESCCCn1nc(C)c(CNc2nc3ccccc3o2)c1C
InChIInChI=1S/C16H20N4O/c1-4-9-20-12(3)13(11(2)19-20)10-17-16-18-14-7-5-6-8-15(14)21-16/h5-8H,4,9-10H2,1-3H3,(H,17,18)
InChIKeyOCRLJDUGLFFJGI-UHFFFAOYSA-N
XLogP3.66
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-amine (CID 86782863) is N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-amine is CCCn1nc(C)c(CNc2nc3ccccc3o2)c1C.
What is the InChIKey of N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-amine?
The InChIKey is OCRLJDUGLFFJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-4-9-20-12(3)13(11(2)19-20)10-17-16-18-14-7-5-6-8-15(14)21-16/h5-8H,4,9-10H2,1-3H3,(H,17,18).
What are the key properties of N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-amine?
N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-amine has a molecular weight of 284.36 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 86782863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).