N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-fluoro-1,3-benzoxazol-2-amine

C17H21FN4O — CID 133477464

IUPACN-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-fluoro-1,3-benzoxazol-2-amine
SMILESCc1nn(C(C)(C)C)cc1C(C)Nc1nc2cc(F)ccc2o1
InChIInChI=1S/C17H21FN4O/c1-10(13-9-22(17(3,4)5)21-11(13)2)19-16-20-14-8-12(18)6-7-15(14)23-16/h6-10H,1-5H3,(H,19,20)
InChIKeyZEJDFXGTIPHHJF-UHFFFAOYSA-N
MW316.38 g/mol
LogP4.40
Rot. Bonds3

About N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-fluoro-1,3-benzoxazol-2-amine

N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-fluoro-1,3-benzoxazol-2-amine (PubChem CID 133477464) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-fluoro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-fluoro-1,3-benzoxazol-2-amine
PubChem CID133477464
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC NameN-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-fluoro-1,3-benzoxazol-2-amine
SMILESCc1nn(C(C)(C)C)cc1C(C)Nc1nc2cc(F)ccc2o1
InChIInChI=1S/C17H21FN4O/c1-10(13-9-22(17(3,4)5)21-11(13)2)19-16-20-14-8-12(18)6-7-15(14)23-16/h6-10H,1-5H3,(H,19,20)
InChIKeyZEJDFXGTIPHHJF-UHFFFAOYSA-N
XLogP4.40
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-N-[1-(5-methylfuran-2-yl)ethyl]-1,3-benzoxazol-2-amine
CID 133314156
N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazol-5-amine
CID 133477470
(2R)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-3-methylbutanoic acid
CID 122050836
2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-2-methylpropanoic acid
CID 83842670
N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-chloropyridin-2-amine
CID 133477273
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,3-benzoxazol-2-amine
CID 71892003
N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-2,4-bis(methylsulfonyl)aniline
CID 133477638
N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-amine
CID 133477608
N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-amine
CID 133477637
N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 133477612
5-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoyl]furan-2-carboxylic acid
CID 120550634
1,1,1-trifluoro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]butan-2-ol
CID 166206816

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-fluoro-1,3-benzoxazol-2-amine?
The IUPAC name of N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-fluoro-1,3-benzoxazol-2-amine (CID 133477464) is N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-fluoro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-fluoro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-fluoro-1,3-benzoxazol-2-amine is Cc1nn(C(C)(C)C)cc1C(C)Nc1nc2cc(F)ccc2o1.
What is the InChIKey of N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-fluoro-1,3-benzoxazol-2-amine?
The InChIKey is ZEJDFXGTIPHHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-10(13-9-22(17(3,4)5)21-11(13)2)19-16-20-14-8-12(18)6-7-15(14)23-16/h6-10H,1-5H3,(H,19,20).
What are the key properties of N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-fluoro-1,3-benzoxazol-2-amine?
N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-fluoro-1,3-benzoxazol-2-amine has a molecular weight of 316.38 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-fluoro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 133477464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).