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

C18H24ClFN4OS — CID 133081342

IUPAC1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1nc(C2CCNCC2)c(F)c1NCc1ccc(Cl)s1
InChIInChI=1S/C18H24ClFN4OS/c1-18(2,3)17(25)24-16(22-10-12-4-5-13(19)26-12)14(20)15(23-24)11-6-8-21-9-7-11/h4-5,11,21-22H,6-10H2,1-3H3
InChIKeyQYHLFIWGLVWPSH-UHFFFAOYSA-N
MW398.94 g/mol
LogP4.50
Rot. Bonds4

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

1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 133081342) has the molecular formula C18H24ClFN4OS and a molecular weight of 398.94 g/mol. Its IUPAC name is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID133081342
Molecular FormulaC18H24ClFN4OS
Molecular Weight398.94 g/mol
Exact Mass398.13
IUPAC Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1nc(C2CCNCC2)c(F)c1NCc1ccc(Cl)s1
InChIInChI=1S/C18H24ClFN4OS/c1-18(2,3)17(25)24-16(22-10-12-4-5-13(19)26-12)14(20)15(23-24)11-6-8-21-9-7-11/h4-5,11,21-22H,6-10H2,1-3H3
InChIKeyQYHLFIWGLVWPSH-UHFFFAOYSA-N
XLogP4.50
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US9687479, 274 1-(5-[(5-chlorothiophen-2-yl)methyl]amino-4-fluoro-3-(piperidin-4-yl)-1H-pyrazol-1-yl)-3-hydroxy-2,2-dimethylpropan-1-one
CID 86274355
US9687479, 273 1-(5-[(5-chlorothiophen-2-yl)methyl]amino-4-fluoro-3-(oxan-4-yl)-1H-pyrazol-1-yl)-3-hydroxy-2,2-dimethylpropan-1-one
CID 86274356
1-[5-[(5-Chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 86274587
6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1H-pyridin-2-one
CID 118959794
1-[5-[(5-Chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
CID 122508952
1-[5-[(5-Chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 122508970
1-[5-[(5-Chlorothiophen-2-yl)methylamino]-3-pyrrolidin-2-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 122508998
Thrombin inhibitor 6
CID 136314017
5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1H-pyridin-2-one
CID 136953925
1-[5-[(5-Chlorothiophen-2-yl)methylamino]-3-(4-methylpiperidin-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 154029252
1-[5-[(5-Chlorothiophen-2-yl)methylamino]-3-piperidin-3-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 154029257
1-[5-[(5-Chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 164945187

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one (CID 133081342) is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-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]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)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]-2,2-dimethylpropan-1-one?
The InChIKey is QYHLFIWGLVWPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN4OS/c1-18(2,3)17(25)24-16(22-10-12-4-5-13(19)26-12)14(20)15(23-24)11-6-8-21-9-7-11/h4-5,11,21-22H,6-10H2,1-3H3.
What are the key properties of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one?
1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 398.94 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 133081342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).