3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbonitrile

C14H14FN3 — CID 20718515

IUPAC3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbonitrile
SMILESCc1cc(F)c(-c2nn(C)c(C#N)c2C)cc1C
InChIInChI=1S/C14H14FN3/c1-8-5-11(12(15)6-9(8)2)14-10(3)13(7-16)18(4)17-14/h5-6H,1-4H3
InChIKeyDPHWNXMSIXAKDU-UHFFFAOYSA-N
MW243.28 g/mol
LogP3.02
Rot. Bonds1

About 3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbonitrile

3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbonitrile (PubChem CID 20718515) has the molecular formula C14H14FN3 and a molecular weight of 243.28 g/mol. Its IUPAC name is 3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbonitrile
PubChem CID20718515
Molecular FormulaC14H14FN3
Molecular Weight243.28 g/mol
Exact Mass243.12
IUPAC Name3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbonitrile
SMILESCc1cc(F)c(-c2nn(C)c(C#N)c2C)cc1C
InChIInChI=1S/C14H14FN3/c1-8-5-11(12(15)6-9(8)2)14-10(3)13(7-16)18(4)17-14/h5-6H,1-4H3
InChIKeyDPHWNXMSIXAKDU-UHFFFAOYSA-N
XLogP3.02
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbonitrile?
The IUPAC name of 3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbonitrile (CID 20718515) is 3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbonitrile.
What is the SMILES notation for 3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbonitrile?
The canonical SMILES for 3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbonitrile is Cc1cc(F)c(-c2nn(C)c(C#N)c2C)cc1C.
What is the InChIKey of 3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbonitrile?
The InChIKey is DPHWNXMSIXAKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3/c1-8-5-11(12(15)6-9(8)2)14-10(3)13(7-16)18(4)17-14/h5-6H,1-4H3.
What are the key properties of 3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbonitrile?
3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbonitrile has a molecular weight of 243.28 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbonitrile is sourced from PubChem (CID 20718515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).