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

C17H23BrN4O2 — CID 51392091

IUPAC(5R)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCn1ncc(Br)c1CNC(=O)c1noc2c1C[C@H](C(C)(C)C)CC2
InChIInChI=1S/C17H23BrN4O2/c1-17(2,3)10-5-6-14-11(7-10)15(21-24-14)16(23)19-9-13-12(18)8-20-22(13)4/h8,10H,5-7,9H2,1-4H3,(H,19,23)/t10-/m1/s1
InChIKeyQJKUIKLLUZPUIE-SNVBAGLBSA-N
MW395.30 g/mol
LogP3.25
Rot. Bonds3

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

(5R)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 51392091) has the molecular formula C17H23BrN4O2 and a molecular weight of 395.30 g/mol. Its IUPAC name is (5R)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name(5R)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID51392091
Molecular FormulaC17H23BrN4O2
Molecular Weight395.30 g/mol
Exact Mass394.10
IUPAC Name(5R)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCn1ncc(Br)c1CNC(=O)c1noc2c1C[C@H](C(C)(C)C)CC2
InChIInChI=1S/C17H23BrN4O2/c1-17(2,3)10-5-6-14-11(7-10)15(21-24-14)16(23)19-9-13-12(18)8-20-22(13)4/h8,10H,5-7,9H2,1-4H3,(H,19,23)/t10-/m1/s1
InChIKeyQJKUIKLLUZPUIE-SNVBAGLBSA-N
XLogP3.25
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-tert-butyl-N-[(1-methylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19582083
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
N-(1-benzylpyrazol-4-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19397570
(5R)-N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 92614488
5-tert-butyl-N-(5-chloro-2-pyridinyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17023259
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]cyclopropanecarboxamide
CID 19294775
(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-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19338126
5-tert-butyl-N-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 24827282

Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of (5R)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 51392091) is (5R)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for (5R)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for (5R)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is Cn1ncc(Br)c1CNC(=O)c1noc2c1C[C@H](C(C)(C)C)CC2.
What is the InChIKey of (5R)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is QJKUIKLLUZPUIE-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H23BrN4O2/c1-17(2,3)10-5-6-14-11(7-10)15(21-24-14)16(23)19-9-13-12(18)8-20-22(13)4/h8,10H,5-7,9H2,1-4H3,(H,19,23)/t10-/m1/s1.
What are the key properties of (5R)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
(5R)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 395.30 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 51392091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).