5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-(4-methylphenyl)pyrazol-3-amine

C19H19FN4O — CID 42599995

IUPAC5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-(4-methylphenyl)pyrazol-3-amine
SMILESCc1ccc(-n2nc(N)cc2CN2CCOc3ccc(F)cc32)cc1
InChIInChI=1S/C19H19FN4O/c1-13-2-5-15(6-3-13)24-16(11-19(21)22-24)12-23-8-9-25-18-7-4-14(20)10-17(18)23/h2-7,10-11H,8-9,12H2,1H3,(H2,21,22)
InChIKeyPKYYKRDPZHPUHP-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.30
Rot. Bonds3

About 5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-(4-methylphenyl)pyrazol-3-amine

5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-(4-methylphenyl)pyrazol-3-amine (PubChem CID 42599995) has the molecular formula C19H19FN4O and a molecular weight of 338.39 g/mol. Its IUPAC name is 5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-(4-methylphenyl)pyrazol-3-amine.

Molecular Properties

Compound Name5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-(4-methylphenyl)pyrazol-3-amine
PubChem CID42599995
Molecular FormulaC19H19FN4O
Molecular Weight338.39 g/mol
Exact Mass338.15
IUPAC Name5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-(4-methylphenyl)pyrazol-3-amine
SMILESCc1ccc(-n2nc(N)cc2CN2CCOc3ccc(F)cc32)cc1
InChIInChI=1S/C19H19FN4O/c1-13-2-5-15(6-3-13)24-16(11-19(21)22-24)12-23-8-9-25-18-7-4-14(20)10-17(18)23/h2-7,10-11H,8-9,12H2,1H3,(H2,21,22)
InChIKeyPKYYKRDPZHPUHP-UHFFFAOYSA-N
XLogP3.30
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-(4-methylphenyl)pyrazol-3-amine?
The IUPAC name of 5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-(4-methylphenyl)pyrazol-3-amine (CID 42599995) is 5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-(4-methylphenyl)pyrazol-3-amine.
What is the SMILES notation for 5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-(4-methylphenyl)pyrazol-3-amine?
The canonical SMILES for 5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-(4-methylphenyl)pyrazol-3-amine is Cc1ccc(-n2nc(N)cc2CN2CCOc3ccc(F)cc32)cc1.
What is the InChIKey of 5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-(4-methylphenyl)pyrazol-3-amine?
The InChIKey is PKYYKRDPZHPUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O/c1-13-2-5-15(6-3-13)24-16(11-19(21)22-24)12-23-8-9-25-18-7-4-14(20)10-17(18)23/h2-7,10-11H,8-9,12H2,1H3,(H2,21,22).
What are the key properties of 5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-(4-methylphenyl)pyrazol-3-amine?
5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-(4-methylphenyl)pyrazol-3-amine has a molecular weight of 338.39 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-(4-methylphenyl)pyrazol-3-amine is sourced from PubChem (CID 42599995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).