4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluorobenzonitrile

C14H13F2N3 — CID 81283123

IUPAC4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluorobenzonitrile
SMILESCCc1c(C)nn(-c2c(F)cc(C#N)cc2F)c1C
InChIInChI=1S/C14H13F2N3/c1-4-11-8(2)18-19(9(11)3)14-12(15)5-10(7-17)6-13(14)16/h5-6H,4H2,1-3H3
InChIKeyUVJURAJYGJQBDS-UHFFFAOYSA-N
MW261.27 g/mol
LogP3.20
Rot. Bonds2

About 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluorobenzonitrile

4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluorobenzonitrile (PubChem CID 81283123) has the molecular formula C14H13F2N3 and a molecular weight of 261.27 g/mol. Its IUPAC name is 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluorobenzonitrile
PubChem CID81283123
Molecular FormulaC14H13F2N3
Molecular Weight261.27 g/mol
Exact Mass261.11
IUPAC Name4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluorobenzonitrile
SMILESCCc1c(C)nn(-c2c(F)cc(C#N)cc2F)c1C
InChIInChI=1S/C14H13F2N3/c1-4-11-8(2)18-19(9(11)3)14-12(15)5-10(7-17)6-13(14)16/h5-6H,4H2,1-3H3
InChIKeyUVJURAJYGJQBDS-UHFFFAOYSA-N
XLogP3.20
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluorobenzonitrile?
The IUPAC name of 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluorobenzonitrile (CID 81283123) is 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluorobenzonitrile?
The canonical SMILES for 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluorobenzonitrile is CCc1c(C)nn(-c2c(F)cc(C#N)cc2F)c1C.
What is the InChIKey of 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluorobenzonitrile?
The InChIKey is UVJURAJYGJQBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3/c1-4-11-8(2)18-19(9(11)3)14-12(15)5-10(7-17)6-13(14)16/h5-6H,4H2,1-3H3.
What are the key properties of 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluorobenzonitrile?
4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluorobenzonitrile has a molecular weight of 261.27 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluorobenzonitrile is sourced from PubChem (CID 81283123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).