2-[1-[[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]methyl]cyclohexyl]ethanol

C20H28FN3O — CID 110011054

IUPAC2-[1-[[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]methyl]cyclohexyl]ethanol
SMILESCn1cc(C(NCC2(CCO)CCCCC2)c2cccc(F)c2)cn1
InChIInChI=1S/C20H28FN3O/c1-24-14-17(13-23-24)19(16-6-5-7-18(21)12-16)22-15-20(10-11-25)8-3-2-4-9-20/h5-7,12-14,19,22,25H,2-4,8-11,15H2,1H3
InChIKeyULKSMHYNZUALFK-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.57
Rot. Bonds7

About 2-[1-[[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]methyl]cyclohexyl]ethanol

2-[1-[[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]methyl]cyclohexyl]ethanol (PubChem CID 110011054) has the molecular formula C20H28FN3O and a molecular weight of 345.46 g/mol. Its IUPAC name is 2-[1-[[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]methyl]cyclohexyl]ethanol.

Molecular Properties

Compound Name2-[1-[[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]methyl]cyclohexyl]ethanol
PubChem CID110011054
Molecular FormulaC20H28FN3O
Molecular Weight345.46 g/mol
Exact Mass345.22
IUPAC Name2-[1-[[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]methyl]cyclohexyl]ethanol
SMILESCn1cc(C(NCC2(CCO)CCCCC2)c2cccc(F)c2)cn1
InChIInChI=1S/C20H28FN3O/c1-24-14-17(13-23-24)19(16-6-5-7-18(21)12-16)22-15-20(10-11-25)8-3-2-4-9-20/h5-7,12-14,19,22,25H,2-4,8-11,15H2,1H3
InChIKeyULKSMHYNZUALFK-UHFFFAOYSA-N
XLogP3.57
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]methyl]cyclohexyl]ethanol?
The IUPAC name of 2-[1-[[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]methyl]cyclohexyl]ethanol (CID 110011054) is 2-[1-[[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]methyl]cyclohexyl]ethanol.
What is the SMILES notation for 2-[1-[[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]methyl]cyclohexyl]ethanol?
The canonical SMILES for 2-[1-[[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]methyl]cyclohexyl]ethanol is Cn1cc(C(NCC2(CCO)CCCCC2)c2cccc(F)c2)cn1.
What is the InChIKey of 2-[1-[[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]methyl]cyclohexyl]ethanol?
The InChIKey is ULKSMHYNZUALFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O/c1-24-14-17(13-23-24)19(16-6-5-7-18(21)12-16)22-15-20(10-11-25)8-3-2-4-9-20/h5-7,12-14,19,22,25H,2-4,8-11,15H2,1H3.
What are the key properties of 2-[1-[[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]methyl]cyclohexyl]ethanol?
2-[1-[[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]methyl]cyclohexyl]ethanol has a molecular weight of 345.46 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]methyl]cyclohexyl]ethanol is sourced from PubChem (CID 110011054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).