4-chloro-7-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-1,3-benzoxazole

C13H8Cl2F3N3O2 — CID 22491739

IUPAC4-chloro-7-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-1,3-benzoxazole
SMILESCc1nc2c(Cl)cc(F)c(-c3nn(C)c(OC(F)F)c3Cl)c2o1
InChIInChI=1S/C13H8Cl2F3N3O2/c1-4-19-9-5(14)3-6(16)7(11(9)22-4)10-8(15)12(21(2)20-10)23-13(17)18/h3,13H,1-2H3
InChIKeyMQPQVOYOWWSMDX-UHFFFAOYSA-N
MW366.13 g/mol
LogP4.58
Rot. Bonds3

About 4-chloro-7-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-1,3-benzoxazole

4-chloro-7-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-1,3-benzoxazole (PubChem CID 22491739) has the molecular formula C13H8Cl2F3N3O2 and a molecular weight of 366.13 g/mol. Its IUPAC name is 4-chloro-7-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name4-chloro-7-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-1,3-benzoxazole
PubChem CID22491739
Molecular FormulaC13H8Cl2F3N3O2
Molecular Weight366.13 g/mol
Exact Mass364.99
IUPAC Name4-chloro-7-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-1,3-benzoxazole
SMILESCc1nc2c(Cl)cc(F)c(-c3nn(C)c(OC(F)F)c3Cl)c2o1
InChIInChI=1S/C13H8Cl2F3N3O2/c1-4-19-9-5(14)3-6(16)7(11(9)22-4)10-8(15)12(21(2)20-10)23-13(17)18/h3,13H,1-2H3
InChIKeyMQPQVOYOWWSMDX-UHFFFAOYSA-N
XLogP4.58
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.13
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-1,3-benzoxazole?
The IUPAC name of 4-chloro-7-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-1,3-benzoxazole (CID 22491739) is 4-chloro-7-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-1,3-benzoxazole.
What is the SMILES notation for 4-chloro-7-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-1,3-benzoxazole?
The canonical SMILES for 4-chloro-7-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-1,3-benzoxazole is Cc1nc2c(Cl)cc(F)c(-c3nn(C)c(OC(F)F)c3Cl)c2o1.
What is the InChIKey of 4-chloro-7-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-1,3-benzoxazole?
The InChIKey is MQPQVOYOWWSMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F3N3O2/c1-4-19-9-5(14)3-6(16)7(11(9)22-4)10-8(15)12(21(2)20-10)23-13(17)18/h3,13H,1-2H3.
What are the key properties of 4-chloro-7-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-1,3-benzoxazole?
4-chloro-7-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-1,3-benzoxazole has a molecular weight of 366.13 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-1,3-benzoxazole is sourced from PubChem (CID 22491739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).