[3-[[1-(4-fluorophenyl)-4-methylpyrazol-5-yl]methylidene]-2-methylcyclohexyl]-(4-phenoxyphenyl)methanol

C31H31FN2O2 — CID 123758799

IUPAC[3-[[1-(4-fluorophenyl)-4-methylpyrazol-5-yl]methylidene]-2-methylcyclohexyl]-(4-phenoxyphenyl)methanol
SMILESCc1cnn(-c2ccc(F)cc2)c1C=C1CCCC(C(O)c2ccc(Oc3ccccc3)cc2)C1C
InChIInChI=1S/C31H31FN2O2/c1-21-20-33-34(26-15-13-25(32)14-16-26)30(21)19-24-7-6-10-29(22(24)2)31(35)23-11-17-28(18-12-23)36-27-8-4-3-5-9-27/h3-5,8-9,11-20,22,29,31,35H,6-7,10H2,1-2H3
InChIKeyAKMMASPIXOIBQT-UHFFFAOYSA-N
MW482.60 g/mol
LogP7.67
Rot. Bonds6

About [3-[[1-(4-fluorophenyl)-4-methylpyrazol-5-yl]methylidene]-2-methylcyclohexyl]-(4-phenoxyphenyl)methanol

[3-[[1-(4-fluorophenyl)-4-methylpyrazol-5-yl]methylidene]-2-methylcyclohexyl]-(4-phenoxyphenyl)methanol (PubChem CID 123758799) has the molecular formula C31H31FN2O2 and a molecular weight of 482.60 g/mol. Its IUPAC name is [3-[[1-(4-fluorophenyl)-4-methylpyrazol-5-yl]methylidene]-2-methylcyclohexyl]-(4-phenoxyphenyl)methanol.

Molecular Properties

Compound Name[3-[[1-(4-fluorophenyl)-4-methylpyrazol-5-yl]methylidene]-2-methylcyclohexyl]-(4-phenoxyphenyl)methanol
PubChem CID123758799
Molecular FormulaC31H31FN2O2
Molecular Weight482.60 g/mol
Exact Mass482.24
IUPAC Name[3-[[1-(4-fluorophenyl)-4-methylpyrazol-5-yl]methylidene]-2-methylcyclohexyl]-(4-phenoxyphenyl)methanol
SMILESCc1cnn(-c2ccc(F)cc2)c1C=C1CCCC(C(O)c2ccc(Oc3ccccc3)cc2)C1C
InChIInChI=1S/C31H31FN2O2/c1-21-20-33-34(26-15-13-25(32)14-16-26)30(21)19-24-7-6-10-29(22(24)2)31(35)23-11-17-28(18-12-23)36-27-8-4-3-5-9-27/h3-5,8-9,11-20,22,29,31,35H,6-7,10H2,1-2H3
InChIKeyAKMMASPIXOIBQT-UHFFFAOYSA-N
XLogP7.67
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methanol
CID 882911
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]-2-(4-methoxyphenyl)ethan-1-ol
CID 10002931
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](4-fluoro-3-methoxyphenyl)methanol
CID 10478173
3-[(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](hydroxy)methyl]phenol
CID 11177172
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](3,4-difluoro-5-methoxyphenyl)methanol
CID 11305564
4-[(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](hydroxy)methyl]phenol
CID 11463839
(1S)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol
CID 164621667
[4-(4-Methoxyphenyl)-1-phenylpyrazol-3-yl]methanol
CID 2512462
4-{[(4aR,5S)-1-(4-Fluoro-phenyl)-4a-methyl-4,4a,5,6,7,8-hexahydro-1H-benzo[f]indazol-5-yl]-hydroxy-methyl}-phenol
CID 44395017
(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol
CID 142819626
[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methanol
CID 977051
1-(1-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-1-propanol
CID 16190220

Frequently Asked Questions

What is the IUPAC name of [3-[[1-(4-fluorophenyl)-4-methylpyrazol-5-yl]methylidene]-2-methylcyclohexyl]-(4-phenoxyphenyl)methanol?
The IUPAC name of [3-[[1-(4-fluorophenyl)-4-methylpyrazol-5-yl]methylidene]-2-methylcyclohexyl]-(4-phenoxyphenyl)methanol (CID 123758799) is [3-[[1-(4-fluorophenyl)-4-methylpyrazol-5-yl]methylidene]-2-methylcyclohexyl]-(4-phenoxyphenyl)methanol.
What is the SMILES notation for [3-[[1-(4-fluorophenyl)-4-methylpyrazol-5-yl]methylidene]-2-methylcyclohexyl]-(4-phenoxyphenyl)methanol?
The canonical SMILES for [3-[[1-(4-fluorophenyl)-4-methylpyrazol-5-yl]methylidene]-2-methylcyclohexyl]-(4-phenoxyphenyl)methanol is Cc1cnn(-c2ccc(F)cc2)c1C=C1CCCC(C(O)c2ccc(Oc3ccccc3)cc2)C1C.
What is the InChIKey of [3-[[1-(4-fluorophenyl)-4-methylpyrazol-5-yl]methylidene]-2-methylcyclohexyl]-(4-phenoxyphenyl)methanol?
The InChIKey is AKMMASPIXOIBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN2O2/c1-21-20-33-34(26-15-13-25(32)14-16-26)30(21)19-24-7-6-10-29(22(24)2)31(35)23-11-17-28(18-12-23)36-27-8-4-3-5-9-27/h3-5,8-9,11-20,22,29,31,35H,6-7,10H2,1-2H3.
What are the key properties of [3-[[1-(4-fluorophenyl)-4-methylpyrazol-5-yl]methylidene]-2-methylcyclohexyl]-(4-phenoxyphenyl)methanol?
[3-[[1-(4-fluorophenyl)-4-methylpyrazol-5-yl]methylidene]-2-methylcyclohexyl]-(4-phenoxyphenyl)methanol has a molecular weight of 482.60 g/mol, XLogP of 7.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-(4-fluorophenyl)-4-methylpyrazol-5-yl]methylidene]-2-methylcyclohexyl]-(4-phenoxyphenyl)methanol is sourced from PubChem (CID 123758799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).