4-(6,6-dimethyl-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl)-3-fluorobenzonitrile

C15H14FN3 — CID 71114814

IUPAC4-(6,6-dimethyl-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl)-3-fluorobenzonitrile
SMILESCC1(C)CC(c2ccc(C#N)cc2F)c2cn[nH]c21
InChIInChI=1S/C15H14FN3/c1-15(2)6-11(12-8-18-19-14(12)15)10-4-3-9(7-17)5-13(10)16/h3-5,8,11H,6H2,1-2H3,(H,18,19)
InChIKeyDKPBULSMFZCDET-UHFFFAOYSA-N
MW255.30 g/mol
LogP3.23
Rot. Bonds1

About 4-(6,6-dimethyl-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl)-3-fluorobenzonitrile

4-(6,6-dimethyl-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl)-3-fluorobenzonitrile (PubChem CID 71114814) has the molecular formula C15H14FN3 and a molecular weight of 255.30 g/mol. Its IUPAC name is 4-(6,6-dimethyl-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(6,6-dimethyl-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl)-3-fluorobenzonitrile
PubChem CID71114814
Molecular FormulaC15H14FN3
Molecular Weight255.30 g/mol
Exact Mass255.12
IUPAC Name4-(6,6-dimethyl-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl)-3-fluorobenzonitrile
SMILESCC1(C)CC(c2ccc(C#N)cc2F)c2cn[nH]c21
InChIInChI=1S/C15H14FN3/c1-15(2)6-11(12-8-18-19-14(12)15)10-4-3-9(7-17)5-13(10)16/h3-5,8,11H,6H2,1-2H3,(H,18,19)
InChIKeyDKPBULSMFZCDET-UHFFFAOYSA-N
XLogP3.23
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)benzonitrile
CID 146034973
4-fluoro-1H-indazole-6-carbonitrile
CID 53399325
4-[(4R,7S)-7-methyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile
CID 71140799
3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carbonitrile
CID 67081826
3-fluoro-4-(7-hydroxy-7-phenyl-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl)benzonitrile
CID 123855462
4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorobenzonitrile
CID 70380354
3-fluoro-4-[(5R)-7-oxo-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 67216150
3-fluoro-4-[(5S)-7-oxo-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 71293803
4-amino-3-fluorobenzonitrile;methane
CID 174516091
4-(5-butan-2-yl-1-methyl-4,5-dihydroimidazol-4-yl)-3-fluorobenzonitrile
CID 142356318
4-(2,6-difluorophenyl)-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135584064
3-fluoro-4-iodobenzonitrile
CID 24721521

Frequently Asked Questions

What is the IUPAC name of 4-(6,6-dimethyl-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl)-3-fluorobenzonitrile?
The IUPAC name of 4-(6,6-dimethyl-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl)-3-fluorobenzonitrile (CID 71114814) is 4-(6,6-dimethyl-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(6,6-dimethyl-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl)-3-fluorobenzonitrile?
The canonical SMILES for 4-(6,6-dimethyl-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl)-3-fluorobenzonitrile is CC1(C)CC(c2ccc(C#N)cc2F)c2cn[nH]c21.
What is the InChIKey of 4-(6,6-dimethyl-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl)-3-fluorobenzonitrile?
The InChIKey is DKPBULSMFZCDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3/c1-15(2)6-11(12-8-18-19-14(12)15)10-4-3-9(7-17)5-13(10)16/h3-5,8,11H,6H2,1-2H3,(H,18,19).
What are the key properties of 4-(6,6-dimethyl-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl)-3-fluorobenzonitrile?
4-(6,6-dimethyl-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl)-3-fluorobenzonitrile has a molecular weight of 255.30 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,6-dimethyl-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl)-3-fluorobenzonitrile is sourced from PubChem (CID 71114814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).