5-[3-(difluoromethyl)-4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-1,3,4-oxadiazine

C16H18F2N4O — CID 172700750

IUPAC5-[3-(difluoromethyl)-4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-1,3,4-oxadiazine
SMILESCC(C)n1cc(-c2ccc(C3=NNCOC3)cc2C(F)F)cn1
InChIInChI=1S/C16H18F2N4O/c1-10(2)22-7-12(6-20-22)13-4-3-11(5-14(13)16(17)18)15-8-23-9-19-21-15/h3-7,10,16,19H,8-9H2,1-2H3
InChIKeyCXVLXUAITBEWMS-UHFFFAOYSA-N
MW320.34 g/mol
LogP3.35
Rot. Bonds4

About 5-[3-(difluoromethyl)-4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-1,3,4-oxadiazine

5-[3-(difluoromethyl)-4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-1,3,4-oxadiazine (PubChem CID 172700750) has the molecular formula C16H18F2N4O and a molecular weight of 320.34 g/mol. Its IUPAC name is 5-[3-(difluoromethyl)-4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-1,3,4-oxadiazine.

Molecular Properties

Compound Name5-[3-(difluoromethyl)-4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-1,3,4-oxadiazine
PubChem CID172700750
Molecular FormulaC16H18F2N4O
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name5-[3-(difluoromethyl)-4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-1,3,4-oxadiazine
SMILESCC(C)n1cc(-c2ccc(C3=NNCOC3)cc2C(F)F)cn1
InChIInChI=1S/C16H18F2N4O/c1-10(2)22-7-12(6-20-22)13-4-3-11(5-14(13)16(17)18)15-8-23-9-19-21-15/h3-7,10,16,19H,8-9H2,1-2H3
InChIKeyCXVLXUAITBEWMS-UHFFFAOYSA-N
XLogP3.35
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(difluoromethyl)-4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-1,3,4-oxadiazine?
The IUPAC name of 5-[3-(difluoromethyl)-4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-1,3,4-oxadiazine (CID 172700750) is 5-[3-(difluoromethyl)-4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-1,3,4-oxadiazine.
What is the SMILES notation for 5-[3-(difluoromethyl)-4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-1,3,4-oxadiazine?
The canonical SMILES for 5-[3-(difluoromethyl)-4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-1,3,4-oxadiazine is CC(C)n1cc(-c2ccc(C3=NNCOC3)cc2C(F)F)cn1.
What is the InChIKey of 5-[3-(difluoromethyl)-4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-1,3,4-oxadiazine?
The InChIKey is CXVLXUAITBEWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O/c1-10(2)22-7-12(6-20-22)13-4-3-11(5-14(13)16(17)18)15-8-23-9-19-21-15/h3-7,10,16,19H,8-9H2,1-2H3.
What are the key properties of 5-[3-(difluoromethyl)-4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-1,3,4-oxadiazine?
5-[3-(difluoromethyl)-4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-1,3,4-oxadiazine has a molecular weight of 320.34 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(difluoromethyl)-4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-1,3,4-oxadiazine is sourced from PubChem (CID 172700750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).