2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-1,3-benzoxazole

C18H18N4O — CID 163363526

IUPAC2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-1,3-benzoxazole
SMILESCC(C)(C)n1nc(-c2nc3ccccc3o2)cc1-c1ccc[nH]1
InChIInChI=1S/C18H18N4O/c1-18(2,3)22-15(12-8-6-10-19-12)11-14(21-22)17-20-13-7-4-5-9-16(13)23-17/h4-11,19H,1-3H3
InChIKeyXHTUDJQQBTXZPW-UHFFFAOYSA-N
MW306.37 g/mol
LogP4.44
Rot. Bonds2

About 2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-1,3-benzoxazole

2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-1,3-benzoxazole (PubChem CID 163363526) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-1,3-benzoxazole
PubChem CID163363526
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-1,3-benzoxazole
SMILESCC(C)(C)n1nc(-c2nc3ccccc3o2)cc1-c1ccc[nH]1
InChIInChI=1S/C18H18N4O/c1-18(2,3)22-15(12-8-6-10-19-12)11-14(21-22)17-20-13-7-4-5-9-16(13)23-17/h4-11,19H,1-3H3
InChIKeyXHTUDJQQBTXZPW-UHFFFAOYSA-N
XLogP4.44
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-1,3-benzoxazole (CID 163363526) is 2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-1,3-benzoxazole is CC(C)(C)n1nc(-c2nc3ccccc3o2)cc1-c1ccc[nH]1.
What is the InChIKey of 2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-1,3-benzoxazole?
The InChIKey is XHTUDJQQBTXZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-18(2,3)22-15(12-8-6-10-19-12)11-14(21-22)17-20-13-7-4-5-9-16(13)23-17/h4-11,19H,1-3H3.
What are the key properties of 2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-1,3-benzoxazole?
2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-1,3-benzoxazole has a molecular weight of 306.37 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 163363526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).