4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-(cyanomethoxy)-5-fluorobenzonitrile

C14H8ClF3N4O2 — CID 67583675

IUPAC4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-(cyanomethoxy)-5-fluorobenzonitrile
SMILESCn1nc(-c2cc(OCC#N)c(C#N)cc2F)c(Cl)c1OC(F)F
InChIInChI=1S/C14H8ClF3N4O2/c1-22-13(24-14(17)18)11(15)12(21-22)8-5-10(23-3-2-19)7(6-20)4-9(8)16/h4-5,14H,3H2,1H3
InChIKeyPNVQWXBCOJIIRE-UHFFFAOYSA-N
MW356.69 g/mol
LogP3.26
Rot. Bonds5

About 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-(cyanomethoxy)-5-fluorobenzonitrile

4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-(cyanomethoxy)-5-fluorobenzonitrile (PubChem CID 67583675) has the molecular formula C14H8ClF3N4O2 and a molecular weight of 356.69 g/mol. Its IUPAC name is 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-(cyanomethoxy)-5-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-(cyanomethoxy)-5-fluorobenzonitrile
PubChem CID67583675
Molecular FormulaC14H8ClF3N4O2
Molecular Weight356.69 g/mol
Exact Mass356.03
IUPAC Name4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-(cyanomethoxy)-5-fluorobenzonitrile
SMILESCn1nc(-c2cc(OCC#N)c(C#N)cc2F)c(Cl)c1OC(F)F
InChIInChI=1S/C14H8ClF3N4O2/c1-22-13(24-14(17)18)11(15)12(21-22)8-5-10(23-3-2-19)7(6-20)4-9(8)16/h4-5,14H,3H2,1H3
InChIKeyPNVQWXBCOJIIRE-UHFFFAOYSA-N
XLogP3.26
TPSA83.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.69
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-(cyanomethoxy)-5-fluorobenzonitrile?
The IUPAC name of 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-(cyanomethoxy)-5-fluorobenzonitrile (CID 67583675) is 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-(cyanomethoxy)-5-fluorobenzonitrile.
What is the SMILES notation for 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-(cyanomethoxy)-5-fluorobenzonitrile?
The canonical SMILES for 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-(cyanomethoxy)-5-fluorobenzonitrile is Cn1nc(-c2cc(OCC#N)c(C#N)cc2F)c(Cl)c1OC(F)F.
What is the InChIKey of 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-(cyanomethoxy)-5-fluorobenzonitrile?
The InChIKey is PNVQWXBCOJIIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N4O2/c1-22-13(24-14(17)18)11(15)12(21-22)8-5-10(23-3-2-19)7(6-20)4-9(8)16/h4-5,14H,3H2,1H3.
What are the key properties of 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-(cyanomethoxy)-5-fluorobenzonitrile?
4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-(cyanomethoxy)-5-fluorobenzonitrile has a molecular weight of 356.69 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-(cyanomethoxy)-5-fluorobenzonitrile is sourced from PubChem (CID 67583675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).