5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-(4-methylphenyl)pyrazol-3-amine

C19H20N4O — CID 42599991

IUPAC5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-(4-methylphenyl)pyrazol-3-amine
SMILESCc1ccc(-n2nc(N)cc2CN2CCOc3ccccc32)cc1
InChIInChI=1S/C19H20N4O/c1-14-6-8-15(9-7-14)23-16(12-19(20)21-23)13-22-10-11-24-18-5-3-2-4-17(18)22/h2-9,12H,10-11,13H2,1H3,(H2,20,21)
InChIKeyCTKWCIDKAMOWCK-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.16
Rot. Bonds3

About 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-(4-methylphenyl)pyrazol-3-amine

5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-(4-methylphenyl)pyrazol-3-amine (PubChem CID 42599991) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-(4-methylphenyl)pyrazol-3-amine.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-(4-methylphenyl)pyrazol-3-amine
PubChem CID42599991
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-(4-methylphenyl)pyrazol-3-amine
SMILESCc1ccc(-n2nc(N)cc2CN2CCOc3ccccc32)cc1
InChIInChI=1S/C19H20N4O/c1-14-6-8-15(9-7-14)23-16(12-19(20)21-23)13-22-10-11-24-18-5-3-2-4-17(18)22/h2-9,12H,10-11,13H2,1H3,(H2,20,21)
InChIKeyCTKWCIDKAMOWCK-UHFFFAOYSA-N
XLogP3.16
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-(4-methylphenyl)pyrazol-3-amine?
The IUPAC name of 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-(4-methylphenyl)pyrazol-3-amine (CID 42599991) is 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-(4-methylphenyl)pyrazol-3-amine.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-(4-methylphenyl)pyrazol-3-amine?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-(4-methylphenyl)pyrazol-3-amine is Cc1ccc(-n2nc(N)cc2CN2CCOc3ccccc32)cc1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-(4-methylphenyl)pyrazol-3-amine?
The InChIKey is CTKWCIDKAMOWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O/c1-14-6-8-15(9-7-14)23-16(12-19(20)21-23)13-22-10-11-24-18-5-3-2-4-17(18)22/h2-9,12H,10-11,13H2,1H3,(H2,20,21).
What are the key properties of 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-(4-methylphenyl)pyrazol-3-amine?
5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-(4-methylphenyl)pyrazol-3-amine has a molecular weight of 320.40 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-(4-methylphenyl)pyrazol-3-amine is sourced from PubChem (CID 42599991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).