1-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]propan-2-one

C19H22F3N3O — CID 45273547

IUPAC1-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]propan-2-one
SMILESCC(=O)Cn1nc(CN[C@H]2CC[C@@H](F)C2)c(C)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C19H22F3N3O/c1-11(26)10-25-19(13-5-15(21)7-16(22)6-13)12(2)18(24-25)9-23-17-4-3-14(20)8-17/h5-7,14,17,23H,3-4,8-10H2,1-2H3/t14-,17+/m1/s1
InChIKeyISINYRHGAOAMGJ-PBHICJAKSA-N
MW365.40 g/mol
LogP3.71
Rot. Bonds6

About 1-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]propan-2-one

1-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]propan-2-one (PubChem CID 45273547) has the molecular formula C19H22F3N3O and a molecular weight of 365.40 g/mol. Its IUPAC name is 1-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]propan-2-one
PubChem CID45273547
Molecular FormulaC19H22F3N3O
Molecular Weight365.40 g/mol
Exact Mass365.17
IUPAC Name1-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]propan-2-one
SMILESCC(=O)Cn1nc(CN[C@H]2CC[C@@H](F)C2)c(C)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C19H22F3N3O/c1-11(26)10-25-19(13-5-15(21)7-16(22)6-13)12(2)18(24-25)9-23-17-4-3-14(20)8-17/h5-7,14,17,23H,3-4,8-10H2,1-2H3/t14-,17+/m1/s1
InChIKeyISINYRHGAOAMGJ-PBHICJAKSA-N
XLogP3.71
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]propan-2-one?
The IUPAC name of 1-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]propan-2-one (CID 45273547) is 1-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]propan-2-one.
What is the SMILES notation for 1-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]propan-2-one?
The canonical SMILES for 1-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]propan-2-one is CC(=O)Cn1nc(CN[C@H]2CC[C@@H](F)C2)c(C)c1-c1cc(F)cc(F)c1.
What is the InChIKey of 1-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]propan-2-one?
The InChIKey is ISINYRHGAOAMGJ-PBHICJAKSA-N. The full InChI is InChI=1S/C19H22F3N3O/c1-11(26)10-25-19(13-5-15(21)7-16(22)6-13)12(2)18(24-25)9-23-17-4-3-14(20)8-17/h5-7,14,17,23H,3-4,8-10H2,1-2H3/t14-,17+/m1/s1.
What are the key properties of 1-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]propan-2-one?
1-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]propan-2-one has a molecular weight of 365.40 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]propan-2-one is sourced from PubChem (CID 45273547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).