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

C19H20N4O — CID 163363524

IUPAC2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(-c3cc(-c4ccc[nH]4)n(C(C)(C)C)n3)nc2c1
InChIInChI=1S/C19H20N4O/c1-12-7-8-17-14(10-12)21-18(24-17)15-11-16(13-6-5-9-20-13)23(22-15)19(2,3)4/h5-11,20H,1-4H3
InChIKeyIHMHUMAQOLDECO-UHFFFAOYSA-N
MW320.40 g/mol
LogP4.75
Rot. Bonds2

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

2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-5-methyl-1,3-benzoxazole (PubChem CID 163363524) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-5-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-5-methyl-1,3-benzoxazole
PubChem CID163363524
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(-c3cc(-c4ccc[nH]4)n(C(C)(C)C)n3)nc2c1
InChIInChI=1S/C19H20N4O/c1-12-7-8-17-14(10-12)21-18(24-17)15-11-16(13-6-5-9-20-13)23(22-15)19(2,3)4/h5-11,20H,1-4H3
InChIKeyIHMHUMAQOLDECO-UHFFFAOYSA-N
XLogP4.75
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 54.75
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]-5-methyl-1,3-benzoxazole?
The IUPAC name of 2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-5-methyl-1,3-benzoxazole (CID 163363524) is 2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-5-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-5-methyl-1,3-benzoxazole?
The canonical SMILES for 2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-5-methyl-1,3-benzoxazole is Cc1ccc2oc(-c3cc(-c4ccc[nH]4)n(C(C)(C)C)n3)nc2c1.
What is the InChIKey of 2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-5-methyl-1,3-benzoxazole?
The InChIKey is IHMHUMAQOLDECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O/c1-12-7-8-17-14(10-12)21-18(24-17)15-11-16(13-6-5-9-20-13)23(22-15)19(2,3)4/h5-11,20H,1-4H3.
What are the key properties of 2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-5-methyl-1,3-benzoxazole?
2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-5-methyl-1,3-benzoxazole has a molecular weight of 320.40 g/mol, XLogP of 4.75, 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]-5-methyl-1,3-benzoxazole is sourced from PubChem (CID 163363524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).