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

C19H19ClFN3O2S — CID 86274353

IUPAC1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-phenylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
SMILESCC(C)(CO)C(=O)n1nc(-c2ccccc2)c(F)c1NCc1ccc(Cl)s1
InChIInChI=1S/C19H19ClFN3O2S/c1-19(2,11-25)18(26)24-17(22-10-13-8-9-14(20)27-13)15(21)16(23-24)12-6-4-3-5-7-12/h3-9,22,25H,10-11H2,1-2H3
InChIKeyYMUNSTMHICDGNC-UHFFFAOYSA-N
MW407.90 g/mol
LogP4.67
Rot. Bonds6

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

1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-phenylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one (PubChem CID 86274353) has the molecular formula C19H19ClFN3O2S and a molecular weight of 407.90 g/mol. Its IUPAC name is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-phenylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-phenylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
PubChem CID86274353
Molecular FormulaC19H19ClFN3O2S
Molecular Weight407.90 g/mol
Exact Mass407.09
IUPAC Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-phenylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
SMILESCC(C)(CO)C(=O)n1nc(-c2ccccc2)c(F)c1NCc1ccc(Cl)s1
InChIInChI=1S/C19H19ClFN3O2S/c1-19(2,11-25)18(26)24-17(22-10-13-8-9-14(20)27-13)15(21)16(23-24)12-6-4-3-5-7-12/h3-9,22,25H,10-11H2,1-2H3
InChIKeyYMUNSTMHICDGNC-UHFFFAOYSA-N
XLogP4.67
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1H-pyridin-2-one
CID 137308189
4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-phenyl-1-(thiophen-2-ylmethyl)pyridin-2-one
CID 118960102
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyrrolidin-2-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
CID 135305933
4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(pyridin-3-ylmethyl)pyridin-2-one
CID 118959504
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-3-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
CID 164945109
3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-3-methylpiperidin-2-one
CID 122509174
3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-(2-phenylethynyl)-1-(pyridazin-4-ylmethyl)pyridin-2-one
CID 118959507
5-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-1-[4-(hydroxymethyl)benzoyl]pyrazol-3-yl]-2-oxo-1-(pyridazin-4-ylmethyl)pyridine-3-carbonitrile
CID 118959626
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(furan-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 133081346
N-[(5-chlorothiophen-2-yl)methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 32826150
N-[(5-chlorothiophen-2-yl)methyl]-2-phenylbenzamide
CID 33177904
dimethyl 5-[(5-chlorothiophen-2-yl)methylamino]benzene-1,3-dicarboxylate
CID 78822309

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-phenylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-phenylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one (CID 86274353) is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-phenylpyrazol-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-phenylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-phenylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one is CC(C)(CO)C(=O)n1nc(-c2ccccc2)c(F)c1NCc1ccc(Cl)s1.
What is the InChIKey of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-phenylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The InChIKey is YMUNSTMHICDGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O2S/c1-19(2,11-25)18(26)24-17(22-10-13-8-9-14(20)27-13)15(21)16(23-24)12-6-4-3-5-7-12/h3-9,22,25H,10-11H2,1-2H3.
What are the key properties of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-phenylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-phenylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one has a molecular weight of 407.90 g/mol, XLogP of 4.67, 6 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-phenylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one is sourced from PubChem (CID 86274353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).