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

C12H7ClF3N3O — CID 15278725

IUPAC4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile
SMILESCn1nc(-c2ccc(C#N)cc2F)c(Cl)c1OC(F)F
InChIInChI=1S/C12H7ClF3N3O/c1-19-11(20-12(15)16)9(13)10(18-19)7-3-2-6(5-17)4-8(7)14/h2-4,12H,1H3
InChIKeyFFUMGMDWJGNDRM-UHFFFAOYSA-N
MW301.66 g/mol
LogP3.35
Rot. Bonds3

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

4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile (PubChem CID 15278725) has the molecular formula C12H7ClF3N3O and a molecular weight of 301.66 g/mol. Its IUPAC name is 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile
PubChem CID15278725
Molecular FormulaC12H7ClF3N3O
Molecular Weight301.66 g/mol
Exact Mass301.02
IUPAC Name4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile
SMILESCn1nc(-c2ccc(C#N)cc2F)c(Cl)c1OC(F)F
InChIInChI=1S/C12H7ClF3N3O/c1-19-11(20-12(15)16)9(13)10(18-19)7-3-2-6(5-17)4-8(7)14/h2-4,12H,1H3
InChIKeyFFUMGMDWJGNDRM-UHFFFAOYSA-N
XLogP3.35
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.66
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile (CID 15278725) is 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile is Cn1nc(-c2ccc(C#N)cc2F)c(Cl)c1OC(F)F.
What is the InChIKey of 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile?
The InChIKey is FFUMGMDWJGNDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N3O/c1-19-11(20-12(15)16)9(13)10(18-19)7-3-2-6(5-17)4-8(7)14/h2-4,12H,1H3.
What are the key properties of 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile?
4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile has a molecular weight of 301.66 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 15278725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).