(1-propylpyrazol-4-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

C16H16F3N3O2 — CID 86786615

IUPAC(1-propylpyrazol-4-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESCCCn1cc(C(=O)N2CCOc3ccc(C(F)(F)F)cc32)cn1
InChIInChI=1S/C16H16F3N3O2/c1-2-5-21-10-11(9-20-21)15(23)22-6-7-24-14-4-3-12(8-13(14)22)16(17,18)19/h3-4,8-10H,2,5-7H2,1H3
InChIKeyQPSSVEXSDQQHLF-UHFFFAOYSA-N
MW339.32 g/mol
LogP3.35
Rot. Bonds3

About (1-propylpyrazol-4-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

(1-propylpyrazol-4-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (PubChem CID 86786615) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is (1-propylpyrazol-4-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.

Molecular Properties

Compound Name(1-propylpyrazol-4-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
PubChem CID86786615
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name(1-propylpyrazol-4-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESCCCn1cc(C(=O)N2CCOc3ccc(C(F)(F)F)cc32)cn1
InChIInChI=1S/C16H16F3N3O2/c1-2-5-21-10-11(9-20-21)15(23)22-6-7-24-14-4-3-12(8-13(14)22)16(17,18)19/h3-4,8-10H,2,5-7H2,1H3
InChIKeyQPSSVEXSDQQHLF-UHFFFAOYSA-N
XLogP3.35
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-propylpyrazol-4-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The IUPAC name of (1-propylpyrazol-4-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (CID 86786615) is (1-propylpyrazol-4-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.
What is the SMILES notation for (1-propylpyrazol-4-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The canonical SMILES for (1-propylpyrazol-4-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is CCCn1cc(C(=O)N2CCOc3ccc(C(F)(F)F)cc32)cn1.
What is the InChIKey of (1-propylpyrazol-4-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The InChIKey is QPSSVEXSDQQHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-2-5-21-10-11(9-20-21)15(23)22-6-7-24-14-4-3-12(8-13(14)22)16(17,18)19/h3-4,8-10H,2,5-7H2,1H3.
What are the key properties of (1-propylpyrazol-4-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
(1-propylpyrazol-4-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone has a molecular weight of 339.32 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propylpyrazol-4-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is sourced from PubChem (CID 86786615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).