N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C17H24N4O2 — CID 19466708

IUPACN-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCCn1cc(C(C)NC(=O)c2noc3c2CC(C)CC3)c(C)n1
InChIInChI=1S/C17H24N4O2/c1-5-21-9-14(12(4)19-21)11(3)18-17(22)16-13-8-10(2)6-7-15(13)23-20-16/h9-11H,5-8H2,1-4H3,(H,18,22)
InChIKeyHGAQXEFOYWKYOD-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.82
Rot. Bonds4

About N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 19466708) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID19466708
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC NameN-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCCn1cc(C(C)NC(=O)c2noc3c2CC(C)CC3)c(C)n1
InChIInChI=1S/C17H24N4O2/c1-5-21-9-14(12(4)19-21)11(3)18-17(22)16-13-8-10(2)6-7-15(13)23-20-16/h9-11H,5-8H2,1-4H3,(H,18,22)
InChIKeyHGAQXEFOYWKYOD-UHFFFAOYSA-N
XLogP2.82
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 19466708) is N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CCn1cc(C(C)NC(=O)c2noc3c2CC(C)CC3)c(C)n1.
What is the InChIKey of N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is HGAQXEFOYWKYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-5-21-9-14(12(4)19-21)11(3)18-17(22)16-13-8-10(2)6-7-15(13)23-20-16/h9-11H,5-8H2,1-4H3,(H,18,22).
What are the key properties of N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 316.41 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 19466708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).