N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[(2R,3S)-2-phenyloxolan-3-yl]methanamine

C21H22FN3O — CID 126769574

IUPACN-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[(2R,3S)-2-phenyloxolan-3-yl]methanamine
SMILESFc1ccccc1-c1[nH]ncc1CNC[C@@H]1CCO[C@H]1c1ccccc1
InChIInChI=1S/C21H22FN3O/c22-19-9-5-4-8-18(19)20-17(14-24-25-20)13-23-12-16-10-11-26-21(16)15-6-2-1-3-7-15/h1-9,14,16,21,23H,10-13H2,(H,24,25)/t16-,21-/m0/s1
InChIKeyAAWFVGLOBNZTEO-KKSFZXQISA-N
MW351.43 g/mol
LogP4.08
Rot. Bonds6

About N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[(2R,3S)-2-phenyloxolan-3-yl]methanamine

N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[(2R,3S)-2-phenyloxolan-3-yl]methanamine (PubChem CID 126769574) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[(2R,3S)-2-phenyloxolan-3-yl]methanamine.

Molecular Properties

Compound NameN-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[(2R,3S)-2-phenyloxolan-3-yl]methanamine
PubChem CID126769574
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC NameN-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[(2R,3S)-2-phenyloxolan-3-yl]methanamine
SMILESFc1ccccc1-c1[nH]ncc1CNC[C@@H]1CCO[C@H]1c1ccccc1
InChIInChI=1S/C21H22FN3O/c22-19-9-5-4-8-18(19)20-17(14-24-25-20)13-23-12-16-10-11-26-21(16)15-6-2-1-3-7-15/h1-9,14,16,21,23H,10-13H2,(H,24,25)/t16-,21-/m0/s1
InChIKeyAAWFVGLOBNZTEO-KKSFZXQISA-N
XLogP4.08
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S,5R)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 73346174
Desmethylsulfonyl-Omarigliptin
CID 24769723
(2R,3S,5S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 68845950
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-5-methyloxan-3-amine
CID 73051661
(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine
CID 144979077
(2R,3S,5R)-2-(2,4-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 73350799
(2S,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 72193504
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(5-methyl-1H-pyrazol-4-yl)methanamine
CID 56819821
(2R,3R,5S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 72188903
(2R,3R,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 72188904
(2S,3R,5S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 72193502
(2S,3R,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 72193503

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[(2R,3S)-2-phenyloxolan-3-yl]methanamine?
The IUPAC name of N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[(2R,3S)-2-phenyloxolan-3-yl]methanamine (CID 126769574) is N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[(2R,3S)-2-phenyloxolan-3-yl]methanamine.
What is the SMILES notation for N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[(2R,3S)-2-phenyloxolan-3-yl]methanamine?
The canonical SMILES for N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[(2R,3S)-2-phenyloxolan-3-yl]methanamine is Fc1ccccc1-c1[nH]ncc1CNC[C@@H]1CCO[C@H]1c1ccccc1.
What is the InChIKey of N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[(2R,3S)-2-phenyloxolan-3-yl]methanamine?
The InChIKey is AAWFVGLOBNZTEO-KKSFZXQISA-N. The full InChI is InChI=1S/C21H22FN3O/c22-19-9-5-4-8-18(19)20-17(14-24-25-20)13-23-12-16-10-11-26-21(16)15-6-2-1-3-7-15/h1-9,14,16,21,23H,10-13H2,(H,24,25)/t16-,21-/m0/s1.
What are the key properties of N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[(2R,3S)-2-phenyloxolan-3-yl]methanamine?
N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[(2R,3S)-2-phenyloxolan-3-yl]methanamine has a molecular weight of 351.43 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[(2R,3S)-2-phenyloxolan-3-yl]methanamine is sourced from PubChem (CID 126769574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).