2-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide

C18H22N4O2 — CID 24790749

IUPAC2-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide
SMILESCCCCc1nc2cc(C(=O)NCc3cn(C)nc3C)ccc2o1
InChIInChI=1S/C18H22N4O2/c1-4-5-6-17-20-15-9-13(7-8-16(15)24-17)18(23)19-10-14-11-22(3)21-12(14)2/h7-9,11H,4-6,10H2,1-3H3,(H,19,23)
InChIKeyVIFPAJXPOFDRRX-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.14
Rot. Bonds6

About 2-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide

2-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide (PubChem CID 24790749) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide
PubChem CID24790749
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name2-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide
SMILESCCCCc1nc2cc(C(=O)NCc3cn(C)nc3C)ccc2o1
InChIInChI=1S/C18H22N4O2/c1-4-5-6-17-20-15-9-13(7-8-16(15)24-17)18(23)19-10-14-11-22(3)21-12(14)2/h7-9,11H,4-6,10H2,1-3H3,(H,19,23)
InChIKeyVIFPAJXPOFDRRX-UHFFFAOYSA-N
XLogP3.14
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide (CID 24790749) is 2-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide is CCCCc1nc2cc(C(=O)NCc3cn(C)nc3C)ccc2o1.
What is the InChIKey of 2-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide?
The InChIKey is VIFPAJXPOFDRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-4-5-6-17-20-15-9-13(7-8-16(15)24-17)18(23)19-10-14-11-22(3)21-12(14)2/h7-9,11H,4-6,10H2,1-3H3,(H,19,23).
What are the key properties of 2-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide?
2-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 24790749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).