2-[4-[[3-[3-(trifluoromethoxy)phenyl]-3aH-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]amino]cyclohexyl]propan-2-ol

C22H26F3N4O2+ — CID 123737726

IUPAC2-[4-[[3-[3-(trifluoromethoxy)phenyl]-3aH-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]amino]cyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(NC2=NC3C(c4cccc(OC(F)(F)F)c4)=CN=[N+]3C=C2)CC1
InChIInChI=1S/C22H26F3N4O2/c1-21(2,30)15-6-8-16(9-7-15)27-19-10-11-29-20(28-19)18(13-26-29)14-4-3-5-17(12-14)31-22(23,24)25/h3-5,10-13,15-16,20,30H,6-9H2,1-2H3,(H,27,28)/q+1
InChIKeyXGVTWALZUPRCMN-UHFFFAOYSA-N
MW435.47 g/mol
LogP4.58
Rot. Bonds4

About 2-[4-[[3-[3-(trifluoromethoxy)phenyl]-3aH-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]amino]cyclohexyl]propan-2-ol

2-[4-[[3-[3-(trifluoromethoxy)phenyl]-3aH-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]amino]cyclohexyl]propan-2-ol (PubChem CID 123737726) has the molecular formula C22H26F3N4O2+ and a molecular weight of 435.47 g/mol. Its IUPAC name is 2-[4-[[3-[3-(trifluoromethoxy)phenyl]-3aH-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]amino]cyclohexyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[3-[3-(trifluoromethoxy)phenyl]-3aH-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]amino]cyclohexyl]propan-2-ol
PubChem CID123737726
Molecular FormulaC22H26F3N4O2+
Molecular Weight435.47 g/mol
Exact Mass435.20
IUPAC Name2-[4-[[3-[3-(trifluoromethoxy)phenyl]-3aH-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]amino]cyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(NC2=NC3C(c4cccc(OC(F)(F)F)c4)=CN=[N+]3C=C2)CC1
InChIInChI=1S/C22H26F3N4O2/c1-21(2,30)15-6-8-16(9-7-15)27-19-10-11-29-20(28-19)18(13-26-29)14-4-3-5-17(12-14)31-22(23,24)25/h3-5,10-13,15-16,20,30H,6-9H2,1-2H3,(H,27,28)/q+1
InChIKeyXGVTWALZUPRCMN-UHFFFAOYSA-N
XLogP4.58
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[7-amino-3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol
CID 71235314
N-[[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]cyclopropanamine
CID 175646894
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
1-methyl-4-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol
CID 71227769
2-cyclopropyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propan-2-amine
CID 103700140
2-tert-butyl-5-[3-(trifluoromethoxy)phenyl]pyridine
CID 20709419
1-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethanol
CID 154304845
2-[4-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol
CID 71235303
1-cyclopropyl-2-[6-[3-(trifluoromethoxy)phenyl]pyrazolo[4,5-b]pyridin-1-yl]ethanone
CID 155386021
3,5-bis[3-(trifluoromethoxy)phenyl]pyridine
CID 134623402
4-[3-(trifluoromethoxy)phenyl]pyridine
CID 46317167
6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine;ethane
CID 143373172

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[3-(trifluoromethoxy)phenyl]-3aH-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]amino]cyclohexyl]propan-2-ol?
The IUPAC name of 2-[4-[[3-[3-(trifluoromethoxy)phenyl]-3aH-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]amino]cyclohexyl]propan-2-ol (CID 123737726) is 2-[4-[[3-[3-(trifluoromethoxy)phenyl]-3aH-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]amino]cyclohexyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[3-[3-(trifluoromethoxy)phenyl]-3aH-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]amino]cyclohexyl]propan-2-ol?
The canonical SMILES for 2-[4-[[3-[3-(trifluoromethoxy)phenyl]-3aH-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]amino]cyclohexyl]propan-2-ol is CC(C)(O)C1CCC(NC2=NC3C(c4cccc(OC(F)(F)F)c4)=CN=[N+]3C=C2)CC1.
What is the InChIKey of 2-[4-[[3-[3-(trifluoromethoxy)phenyl]-3aH-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]amino]cyclohexyl]propan-2-ol?
The InChIKey is XGVTWALZUPRCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N4O2/c1-21(2,30)15-6-8-16(9-7-15)27-19-10-11-29-20(28-19)18(13-26-29)14-4-3-5-17(12-14)31-22(23,24)25/h3-5,10-13,15-16,20,30H,6-9H2,1-2H3,(H,27,28)/q+1.
What are the key properties of 2-[4-[[3-[3-(trifluoromethoxy)phenyl]-3aH-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]amino]cyclohexyl]propan-2-ol?
2-[4-[[3-[3-(trifluoromethoxy)phenyl]-3aH-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]amino]cyclohexyl]propan-2-ol has a molecular weight of 435.47 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[3-(trifluoromethoxy)phenyl]-3aH-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]amino]cyclohexyl]propan-2-ol is sourced from PubChem (CID 123737726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).