1-[5-(4-fluorophenyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]cyclohexane-1,4-diol

C22H23FN2O3 — CID 58399325

IUPAC1-[5-(4-fluorophenyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]cyclohexane-1,4-diol
SMILESOCc1ccc(-n2nc(C3(O)CCC(O)CC3)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H23FN2O3/c23-17-5-3-16(4-6-17)20-13-21(22(28)11-9-19(27)10-12-22)24-25(20)18-7-1-15(14-26)2-8-18/h1-8,13,19,26-28H,9-12,14H2
InChIKeyXBECARDJPHBGRL-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.29
Rot. Bonds4

About 1-[5-(4-fluorophenyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]cyclohexane-1,4-diol

1-[5-(4-fluorophenyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]cyclohexane-1,4-diol (PubChem CID 58399325) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]cyclohexane-1,4-diol.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]cyclohexane-1,4-diol
PubChem CID58399325
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Name1-[5-(4-fluorophenyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]cyclohexane-1,4-diol
SMILESOCc1ccc(-n2nc(C3(O)CCC(O)CC3)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H23FN2O3/c23-17-5-3-16(4-6-17)20-13-21(22(28)11-9-19(27)10-12-22)24-25(20)18-7-1-15(14-26)2-8-18/h1-8,13,19,26-28H,9-12,14H2
InChIKeyXBECARDJPHBGRL-UHFFFAOYSA-N
XLogP3.29
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[5-(4-fluorophenyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]cyclohexane-1,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorophenyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]cyclohexane-1,4-diol?
The IUPAC name of 1-[5-(4-fluorophenyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]cyclohexane-1,4-diol (CID 58399325) is 1-[5-(4-fluorophenyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]cyclohexane-1,4-diol.
What is the SMILES notation for 1-[5-(4-fluorophenyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]cyclohexane-1,4-diol?
The canonical SMILES for 1-[5-(4-fluorophenyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]cyclohexane-1,4-diol is OCc1ccc(-n2nc(C3(O)CCC(O)CC3)cc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[5-(4-fluorophenyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]cyclohexane-1,4-diol?
The InChIKey is XBECARDJPHBGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3/c23-17-5-3-16(4-6-17)20-13-21(22(28)11-9-19(27)10-12-22)24-25(20)18-7-1-15(14-26)2-8-18/h1-8,13,19,26-28H,9-12,14H2.
What are the key properties of 1-[5-(4-fluorophenyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]cyclohexane-1,4-diol?
1-[5-(4-fluorophenyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]cyclohexane-1,4-diol has a molecular weight of 382.44 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorophenyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]cyclohexane-1,4-diol is sourced from PubChem (CID 58399325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).