6-(1-cyclopropylpyrazol-4-yl)-2-(difluoromethyl)-4-(4-methylphenyl)sulfinyl-2,3-dihydro-1,4-oxazine

C18H19F2N3O2S — CID 166122941

IUPAC6-(1-cyclopropylpyrazol-4-yl)-2-(difluoromethyl)-4-(4-methylphenyl)sulfinyl-2,3-dihydro-1,4-oxazine
SMILESCc1ccc(S(=O)N2C=C(c3cnn(C4CC4)c3)OC(C(F)F)C2)cc1
InChIInChI=1S/C18H19F2N3O2S/c1-12-2-6-15(7-3-12)26(24)22-10-16(25-17(11-22)18(19)20)13-8-21-23(9-13)14-4-5-14/h2-3,6-10,14,17-18H,4-5,11H2,1H3
InChIKeyOXQNGUMKLBMVEJ-UHFFFAOYSA-N
MW379.43 g/mol
LogP3.51
Rot. Bonds5

About 6-(1-cyclopropylpyrazol-4-yl)-2-(difluoromethyl)-4-(4-methylphenyl)sulfinyl-2,3-dihydro-1,4-oxazine

6-(1-cyclopropylpyrazol-4-yl)-2-(difluoromethyl)-4-(4-methylphenyl)sulfinyl-2,3-dihydro-1,4-oxazine (PubChem CID 166122941) has the molecular formula C18H19F2N3O2S and a molecular weight of 379.43 g/mol. Its IUPAC name is 6-(1-cyclopropylpyrazol-4-yl)-2-(difluoromethyl)-4-(4-methylphenyl)sulfinyl-2,3-dihydro-1,4-oxazine.

Molecular Properties

Compound Name6-(1-cyclopropylpyrazol-4-yl)-2-(difluoromethyl)-4-(4-methylphenyl)sulfinyl-2,3-dihydro-1,4-oxazine
PubChem CID166122941
Molecular FormulaC18H19F2N3O2S
Molecular Weight379.43 g/mol
Exact Mass379.12
IUPAC Name6-(1-cyclopropylpyrazol-4-yl)-2-(difluoromethyl)-4-(4-methylphenyl)sulfinyl-2,3-dihydro-1,4-oxazine
SMILESCc1ccc(S(=O)N2C=C(c3cnn(C4CC4)c3)OC(C(F)F)C2)cc1
InChIInChI=1S/C18H19F2N3O2S/c1-12-2-6-15(7-3-12)26(24)22-10-16(25-17(11-22)18(19)20)13-8-21-23(9-13)14-4-5-14/h2-3,6-10,14,17-18H,4-5,11H2,1H3
InChIKeyOXQNGUMKLBMVEJ-UHFFFAOYSA-N
XLogP3.51
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclopropylpyrazol-4-yl)-2-(difluoromethyl)-4-(4-methylphenyl)sulfinyl-2,3-dihydro-1,4-oxazine?
The IUPAC name of 6-(1-cyclopropylpyrazol-4-yl)-2-(difluoromethyl)-4-(4-methylphenyl)sulfinyl-2,3-dihydro-1,4-oxazine (CID 166122941) is 6-(1-cyclopropylpyrazol-4-yl)-2-(difluoromethyl)-4-(4-methylphenyl)sulfinyl-2,3-dihydro-1,4-oxazine.
What is the SMILES notation for 6-(1-cyclopropylpyrazol-4-yl)-2-(difluoromethyl)-4-(4-methylphenyl)sulfinyl-2,3-dihydro-1,4-oxazine?
The canonical SMILES for 6-(1-cyclopropylpyrazol-4-yl)-2-(difluoromethyl)-4-(4-methylphenyl)sulfinyl-2,3-dihydro-1,4-oxazine is Cc1ccc(S(=O)N2C=C(c3cnn(C4CC4)c3)OC(C(F)F)C2)cc1.
What is the InChIKey of 6-(1-cyclopropylpyrazol-4-yl)-2-(difluoromethyl)-4-(4-methylphenyl)sulfinyl-2,3-dihydro-1,4-oxazine?
The InChIKey is OXQNGUMKLBMVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O2S/c1-12-2-6-15(7-3-12)26(24)22-10-16(25-17(11-22)18(19)20)13-8-21-23(9-13)14-4-5-14/h2-3,6-10,14,17-18H,4-5,11H2,1H3.
What are the key properties of 6-(1-cyclopropylpyrazol-4-yl)-2-(difluoromethyl)-4-(4-methylphenyl)sulfinyl-2,3-dihydro-1,4-oxazine?
6-(1-cyclopropylpyrazol-4-yl)-2-(difluoromethyl)-4-(4-methylphenyl)sulfinyl-2,3-dihydro-1,4-oxazine has a molecular weight of 379.43 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclopropylpyrazol-4-yl)-2-(difluoromethyl)-4-(4-methylphenyl)sulfinyl-2,3-dihydro-1,4-oxazine is sourced from PubChem (CID 166122941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).