1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one

C18H24ClFN4O2S — CID 86274355

IUPAC1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
SMILESCC(C)(CO)C(=O)n1nc(C2CCNCC2)c(F)c1NCc1ccc(Cl)s1
InChIInChI=1S/C18H24ClFN4O2S/c1-18(2,10-25)17(26)24-16(22-9-12-3-4-13(19)27-12)14(20)15(23-24)11-5-7-21-8-6-11/h3-4,11,21-22,25H,5-10H2,1-2H3
InChIKeyDJVJRNGBPQDBJO-UHFFFAOYSA-N
MW414.93 g/mol
LogP3.47
Rot. Bonds6

About 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one

1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one (PubChem CID 86274355) has the molecular formula C18H24ClFN4O2S and a molecular weight of 414.93 g/mol. Its IUPAC name is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
PubChem CID86274355
Molecular FormulaC18H24ClFN4O2S
Molecular Weight414.93 g/mol
Exact Mass414.13
IUPAC Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
SMILESCC(C)(CO)C(=O)n1nc(C2CCNCC2)c(F)c1NCc1ccc(Cl)s1
InChIInChI=1S/C18H24ClFN4O2S/c1-18(2,10-25)17(26)24-16(22-9-12-3-4-13(19)27-12)14(20)15(23-24)11-5-7-21-8-6-11/h3-4,11,21-22,25H,5-10H2,1-2H3
InChIKeyDJVJRNGBPQDBJO-UHFFFAOYSA-N
XLogP3.47
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one (CID 86274355) is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one is CC(C)(CO)C(=O)n1nc(C2CCNCC2)c(F)c1NCc1ccc(Cl)s1.
What is the InChIKey of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The InChIKey is DJVJRNGBPQDBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN4O2S/c1-18(2,10-25)17(26)24-16(22-9-12-3-4-13(19)27-12)14(20)15(23-24)11-5-7-21-8-6-11/h3-4,11,21-22,25H,5-10H2,1-2H3.
What are the key properties of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one has a molecular weight of 414.93 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one is sourced from PubChem (CID 86274355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).