2-tert-butyl-5H-pyrazolo[1,5-c][1,3]benzoxazine;ethane

C16H22N2O — CID 160645159

IUPAC2-tert-butyl-5H-pyrazolo[1,5-c][1,3]benzoxazine;ethane
SMILESCC.CC(C)(C)c1cc2n(n1)COc1ccccc1-2
InChIInChI=1S/C14H16N2O.C2H6/c1-14(2,3)13-8-11-10-6-4-5-7-12(10)17-9-16(11)15-13;1-2/h4-8H,9H2,1-3H3;1-2H3
InChIKeyRJROVZGSDDEFIR-UHFFFAOYSA-N
MW258.36 g/mol
LogP4.22
Rot. Bonds

About 2-tert-butyl-5H-pyrazolo[1,5-c][1,3]benzoxazine;ethane

2-tert-butyl-5H-pyrazolo[1,5-c][1,3]benzoxazine;ethane (PubChem CID 160645159) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-tert-butyl-5H-pyrazolo[1,5-c][1,3]benzoxazine;ethane.

Molecular Properties

Compound Name2-tert-butyl-5H-pyrazolo[1,5-c][1,3]benzoxazine;ethane
PubChem CID160645159
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name2-tert-butyl-5H-pyrazolo[1,5-c][1,3]benzoxazine;ethane
SMILESCC.CC(C)(C)c1cc2n(n1)COc1ccccc1-2
InChIInChI=1S/C14H16N2O.C2H6/c1-14(2,3)13-8-11-10-6-4-5-7-12(10)17-9-16(11)15-13;1-2/h4-8H,9H2,1-3H3;1-2H3
InChIKeyRJROVZGSDDEFIR-UHFFFAOYSA-N
XLogP4.22
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-Methylphenyl)methoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 71814128
3-(4-methoxyphenyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole
CID 44370649
5-(2-Methoxyphenyl)-1-methyl-1H-pyrazole
CID 21722232
2-(3-Methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 71814124
3-(4-Methoxyphenyl)-1-methyl-5-phenylpyrazole
CID 12121022
5-(3-Methoxyphenyl)-1-methyl-3-phenylpyrazole
CID 44451823
US11535611, Example 62
CID 142608469
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 43223516
3,5-dimethyl-1-(9H-xanthen-9-yl)pyrazole
CID 44273573
2'-(4-Fluorophenyl)-1-propylspiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazine]
CID 44416291
2-Phenylmethoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 71814126
3-(2-Methoxy-5-prop-2-enylphenyl)-1-prop-2-enylpyrazole
CID 155520549

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5H-pyrazolo[1,5-c][1,3]benzoxazine;ethane?
The IUPAC name of 2-tert-butyl-5H-pyrazolo[1,5-c][1,3]benzoxazine;ethane (CID 160645159) is 2-tert-butyl-5H-pyrazolo[1,5-c][1,3]benzoxazine;ethane.
What is the SMILES notation for 2-tert-butyl-5H-pyrazolo[1,5-c][1,3]benzoxazine;ethane?
The canonical SMILES for 2-tert-butyl-5H-pyrazolo[1,5-c][1,3]benzoxazine;ethane is CC.CC(C)(C)c1cc2n(n1)COc1ccccc1-2.
What is the InChIKey of 2-tert-butyl-5H-pyrazolo[1,5-c][1,3]benzoxazine;ethane?
The InChIKey is RJROVZGSDDEFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O.C2H6/c1-14(2,3)13-8-11-10-6-4-5-7-12(10)17-9-16(11)15-13;1-2/h4-8H,9H2,1-3H3;1-2H3.
What are the key properties of 2-tert-butyl-5H-pyrazolo[1,5-c][1,3]benzoxazine;ethane?
2-tert-butyl-5H-pyrazolo[1,5-c][1,3]benzoxazine;ethane has a molecular weight of 258.36 g/mol, XLogP of 4.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5H-pyrazolo[1,5-c][1,3]benzoxazine;ethane is sourced from PubChem (CID 160645159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).