4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile

C12H7F4N3O — CID 15376313

IUPAC4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile
SMILESCn1nc(-c2cc(F)c(C#N)cc2F)cc1OC(F)F
InChIInChI=1S/C12H7F4N3O/c1-19-11(20-12(15)16)4-10(18-19)7-3-8(13)6(5-17)2-9(7)14/h2-4,12H,1H3
InChIKeyODVBDKXXRAFGKF-UHFFFAOYSA-N
MW285.20 g/mol
LogP2.84
Rot. Bonds3

About 4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile

4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile (PubChem CID 15376313) has the molecular formula C12H7F4N3O and a molecular weight of 285.20 g/mol. Its IUPAC name is 4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile
PubChem CID15376313
Molecular FormulaC12H7F4N3O
Molecular Weight285.20 g/mol
Exact Mass285.05
IUPAC Name4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile
SMILESCn1nc(-c2cc(F)c(C#N)cc2F)cc1OC(F)F
InChIInChI=1S/C12H7F4N3O/c1-19-11(20-12(15)16)4-10(18-19)7-3-8(13)6(5-17)2-9(7)14/h2-4,12H,1H3
InChIKeyODVBDKXXRAFGKF-UHFFFAOYSA-N
XLogP2.84
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile?
The IUPAC name of 4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile (CID 15376313) is 4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile.
What is the SMILES notation for 4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile?
The canonical SMILES for 4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile is Cn1nc(-c2cc(F)c(C#N)cc2F)cc1OC(F)F.
What is the InChIKey of 4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile?
The InChIKey is ODVBDKXXRAFGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4N3O/c1-19-11(20-12(15)16)4-10(18-19)7-3-8(13)6(5-17)2-9(7)14/h2-4,12H,1H3.
What are the key properties of 4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile?
4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile has a molecular weight of 285.20 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile is sourced from PubChem (CID 15376313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).