4-[[(3S)-3-(3-fluoroanilino)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C23H27FN4O — CID 42311450

IUPAC4-[[(3S)-3-(3-fluoroanilino)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(CN2CCC[C@H](Nc3cccc(F)c3)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H27FN4O/c1-17-22(23(29)28(26(17)2)21-11-4-3-5-12-21)16-27-13-7-10-20(15-27)25-19-9-6-8-18(24)14-19/h3-6,8-9,11-12,14,20,25H,7,10,13,15-16H2,1-2H3/t20-/m0/s1
InChIKeyCUUDTGYJVQWHMY-FQEVSTJZSA-N
MW394.49 g/mol
LogP3.70
Rot. Bonds5

About 4-[[(3S)-3-(3-fluoroanilino)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[(3S)-3-(3-fluoroanilino)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 42311450) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is 4-[[(3S)-3-(3-fluoroanilino)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[(3S)-3-(3-fluoroanilino)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID42311450
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC Name4-[[(3S)-3-(3-fluoroanilino)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(CN2CCC[C@H](Nc3cccc(F)c3)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H27FN4O/c1-17-22(23(29)28(26(17)2)21-11-4-3-5-12-21)16-27-13-7-10-20(15-27)25-19-9-6-8-18(24)14-19/h3-6,8-9,11-12,14,20,25H,7,10,13,15-16H2,1-2H3/t20-/m0/s1
InChIKeyCUUDTGYJVQWHMY-FQEVSTJZSA-N
XLogP3.70
TPSA42.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-(3-fluoroanilino)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[(3S)-3-(3-fluoroanilino)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 42311450) is 4-[[(3S)-3-(3-fluoroanilino)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[(3S)-3-(3-fluoroanilino)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[(3S)-3-(3-fluoroanilino)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(CN2CCC[C@H](Nc3cccc(F)c3)C2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[(3S)-3-(3-fluoroanilino)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is CUUDTGYJVQWHMY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27FN4O/c1-17-22(23(29)28(26(17)2)21-11-4-3-5-12-21)16-27-13-7-10-20(15-27)25-19-9-6-8-18(24)14-19/h3-6,8-9,11-12,14,20,25H,7,10,13,15-16H2,1-2H3/t20-/m0/s1.
What are the key properties of 4-[[(3S)-3-(3-fluoroanilino)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[(3S)-3-(3-fluoroanilino)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 394.49 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-(3-fluoroanilino)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 42311450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).