4-bromo-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide

C18H21BrN4O2 — CID 56563265

IUPAC4-bromo-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)Nc2ccc3oc(C(C)(C)C)nc3c2)c1Br
InChIInChI=1S/C18H21BrN4O2/c1-9(2)14-13(19)15(23-22-14)16(24)20-10-6-7-12-11(8-10)21-17(25-12)18(3,4)5/h6-9H,1-5H3,(H,20,24)(H,22,23)
InChIKeyIDVXDYQIIPAYKL-UHFFFAOYSA-N
MW405.30 g/mol
LogP4.99
Rot. Bonds3

About 4-bromo-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide

4-bromo-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56563265) has the molecular formula C18H21BrN4O2 and a molecular weight of 405.30 g/mol. Its IUPAC name is 4-bromo-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56563265
Molecular FormulaC18H21BrN4O2
Molecular Weight405.30 g/mol
Exact Mass404.08
IUPAC Name4-bromo-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)Nc2ccc3oc(C(C)(C)C)nc3c2)c1Br
InChIInChI=1S/C18H21BrN4O2/c1-9(2)14-13(19)15(23-22-14)16(24)20-10-6-7-12-11(8-10)21-17(25-12)18(3,4)5/h6-9H,1-5H3,(H,20,24)(H,22,23)
InChIKeyIDVXDYQIIPAYKL-UHFFFAOYSA-N
XLogP4.99
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-tert-butyl-1,3-benzoxazol-5-yl)pyridine-2-carboxamide
CID 46416181
4-amino-N-(2-tert-butyl-1,3-benzoxazol-5-yl)pentanamide
CID 120560417
2-amino-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-methoxypropanamide
CID 120985693
4-bromo-5-propan-2-yl-N-[4-(thiophene-2-carbonylamino)phenyl]-1H-pyrazole-3-carboxamide
CID 56564996
4-[(2-tert-butyl-1,3-benzoxazol-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120672739
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-4-methoxy-3-nitrobenzamide
CID 55620071
4-bromo-N-[2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 167786688
3-amino-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-phenylpropanamide;hydrochloride
CID 119949951
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
CID 71883809
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
CID 97020241
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1-hydroxypent-4-yn-2-yl)urea
CID 126820715
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-methylpropan-1-one
CID 82294745

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56563265) is 4-bromo-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide is CC(C)c1[nH]nc(C(=O)Nc2ccc3oc(C(C)(C)C)nc3c2)c1Br.
What is the InChIKey of 4-bromo-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is IDVXDYQIIPAYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O2/c1-9(2)14-13(19)15(23-22-14)16(24)20-10-6-7-12-11(8-10)21-17(25-12)18(3,4)5/h6-9H,1-5H3,(H,20,24)(H,22,23).
What are the key properties of 4-bromo-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide?
4-bromo-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 405.30 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56563265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).