1-[3-ethyl-1-(4-fluorophenyl)indazol-6-yl]cyclohexane-1-carbonitrile

C22H22FN3 — CID 141009900

IUPAC1-[3-ethyl-1-(4-fluorophenyl)indazol-6-yl]cyclohexane-1-carbonitrile
SMILESCCc1nn(-c2ccc(F)cc2)c2cc(C3(C#N)CCCCC3)ccc12
InChIInChI=1S/C22H22FN3/c1-2-20-19-11-6-16(22(15-24)12-4-3-5-13-22)14-21(19)26(25-20)18-9-7-17(23)8-10-18/h6-11,14H,2-5,12-13H2,1H3
InChIKeyKRCCVVBBHUWTIM-UHFFFAOYSA-N
MW347.44 g/mol
LogP5.45
Rot. Bonds3

About 1-[3-ethyl-1-(4-fluorophenyl)indazol-6-yl]cyclohexane-1-carbonitrile

1-[3-ethyl-1-(4-fluorophenyl)indazol-6-yl]cyclohexane-1-carbonitrile (PubChem CID 141009900) has the molecular formula C22H22FN3 and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[3-ethyl-1-(4-fluorophenyl)indazol-6-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-ethyl-1-(4-fluorophenyl)indazol-6-yl]cyclohexane-1-carbonitrile
PubChem CID141009900
Molecular FormulaC22H22FN3
Molecular Weight347.44 g/mol
Exact Mass347.18
IUPAC Name1-[3-ethyl-1-(4-fluorophenyl)indazol-6-yl]cyclohexane-1-carbonitrile
SMILESCCc1nn(-c2ccc(F)cc2)c2cc(C3(C#N)CCCCC3)ccc12
InChIInChI=1S/C22H22FN3/c1-2-20-19-11-6-16(22(15-24)12-4-3-5-13-22)14-21(19)26(25-20)18-9-7-17(23)8-10-18/h6-11,14H,2-5,12-13H2,1H3
InChIKeyKRCCVVBBHUWTIM-UHFFFAOYSA-N
XLogP5.45
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-difluorophenyl)cyclohexane-1-carbonitrile
CID 66685213
1-[1-(2-fluoro-6-methyl-4-pyridinyl)indazol-6-yl]cyclobutane-1-carbonitrile
CID 138550127
6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-ethyl-1-phenylindazole
CID 53379388
1-(3-fluoro-4-methoxyphenyl)cyclohexane-1-carbonitrile
CID 142504266
[16-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),11,13(17),15-tetraen-5-yl] sulfamate
CID 90003844
1-(2,4-difluorophenyl)cycloheptane-1-carbonitrile
CID 64560794
4-(3-ethylphenyl)piperidine-4-carbonitrile
CID 23587408
3-ethyl-1-phenyl-6-(4-pyrrolidin-3-ylphenyl)indazole
CID 58483583
3-ethyl-1-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3318390
2-(1-cyclohexyl-3-ethylindazol-6-yl)acetonitrile
CID 22733812
3-ethyl-1-phenyl-6-(4-piperazin-1-ylpiperidin-1-yl)indazole;hydrochloride
CID 67448706
3-ethyl-1-phenyl-6-(4-pyrrolidin-3-ylphenyl)indazole;hydrochloride
CID 162332780

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-1-(4-fluorophenyl)indazol-6-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[3-ethyl-1-(4-fluorophenyl)indazol-6-yl]cyclohexane-1-carbonitrile (CID 141009900) is 1-[3-ethyl-1-(4-fluorophenyl)indazol-6-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[3-ethyl-1-(4-fluorophenyl)indazol-6-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[3-ethyl-1-(4-fluorophenyl)indazol-6-yl]cyclohexane-1-carbonitrile is CCc1nn(-c2ccc(F)cc2)c2cc(C3(C#N)CCCCC3)ccc12.
What is the InChIKey of 1-[3-ethyl-1-(4-fluorophenyl)indazol-6-yl]cyclohexane-1-carbonitrile?
The InChIKey is KRCCVVBBHUWTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3/c1-2-20-19-11-6-16(22(15-24)12-4-3-5-13-22)14-21(19)26(25-20)18-9-7-17(23)8-10-18/h6-11,14H,2-5,12-13H2,1H3.
What are the key properties of 1-[3-ethyl-1-(4-fluorophenyl)indazol-6-yl]cyclohexane-1-carbonitrile?
1-[3-ethyl-1-(4-fluorophenyl)indazol-6-yl]cyclohexane-1-carbonitrile has a molecular weight of 347.44 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-1-(4-fluorophenyl)indazol-6-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 141009900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).