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

C17H24N4O2 — CID 19582083

IUPAC5-tert-butyl-N-[(1-methylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCn1cc(CNC(=O)c2noc3c2CC(C(C)(C)C)CC3)cn1
InChIInChI=1S/C17H24N4O2/c1-17(2,3)12-5-6-14-13(7-12)15(20-23-14)16(22)18-8-11-9-19-21(4)10-11/h9-10,12H,5-8H2,1-4H3,(H,18,22)
InChIKeyJYNRWFSVCRZTMP-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.49
Rot. Bonds3

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

5-tert-butyl-N-[(1-methylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 19582083) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 5-tert-butyl-N-[(1-methylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(1-methylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID19582083
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name5-tert-butyl-N-[(1-methylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCn1cc(CNC(=O)c2noc3c2CC(C(C)(C)C)CC3)cn1
InChIInChI=1S/C17H24N4O2/c1-17(2,3)12-5-6-14-13(7-12)15(20-23-14)16(22)18-8-11-9-19-21(4)10-11/h9-10,12H,5-8H2,1-4H3,(H,18,22)
InChIKeyJYNRWFSVCRZTMP-UHFFFAOYSA-N
XLogP2.49
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 51392091
N-(1-benzylpyrazol-4-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19397570
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19333346
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19404079
5-tert-butyl-N-[3-(3-methylpyrazol-1-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19323893
(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-pyrrolidin-1-ylmethanone
CID 17022431
5-tert-butyl-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19283827
5-tert-butyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19285245
(5S)-5-tert-butyl-N-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 41098588
5-tert-butyl-N-[2-(4-methoxyphenyl)sulfonylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 46977166
1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 19474553
(5R)-5-tert-butyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 92626533

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(1-methylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(1-methylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 19582083) is 5-tert-butyl-N-[(1-methylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(1-methylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(1-methylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is Cn1cc(CNC(=O)c2noc3c2CC(C(C)(C)C)CC3)cn1.
What is the InChIKey of 5-tert-butyl-N-[(1-methylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is JYNRWFSVCRZTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-17(2,3)12-5-6-14-13(7-12)15(20-23-14)16(22)18-8-11-9-19-21(4)10-11/h9-10,12H,5-8H2,1-4H3,(H,18,22).
What are the key properties of 5-tert-butyl-N-[(1-methylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
5-tert-butyl-N-[(1-methylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 316.41 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(1-methylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 19582083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).