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

C18H25ClN4O2S — CID 122508952

IUPAC1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
SMILESCC(C)(CO)C(=O)n1nc(C2CCNCC2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C18H25ClN4O2S/c1-18(2,11-24)17(25)23-16(21-10-13-3-4-15(19)26-13)9-14(22-23)12-5-7-20-8-6-12/h3-4,9,12,20-21,24H,5-8,10-11H2,1-2H3
InChIKeyPQUFJZSOKGCGIK-UHFFFAOYSA-N
MW396.94 g/mol
LogP3.34
Rot. Bonds6

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

1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one (PubChem CID 122508952) has the molecular formula C18H25ClN4O2S and a molecular weight of 396.94 g/mol. Its IUPAC name is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
PubChem CID122508952
Molecular FormulaC18H25ClN4O2S
Molecular Weight396.94 g/mol
Exact Mass396.14
IUPAC Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
SMILESCC(C)(CO)C(=O)n1nc(C2CCNCC2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C18H25ClN4O2S/c1-18(2,11-24)17(25)23-16(21-10-13-3-4-15(19)26-13)9-14(22-23)12-5-7-20-8-6-12/h3-4,9,12,20-21,24H,5-8,10-11H2,1-2H3
InChIKeyPQUFJZSOKGCGIK-UHFFFAOYSA-N
XLogP3.34
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 53.34
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]-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one (CID 122508952) is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-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]-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one is CC(C)(CO)C(=O)n1nc(C2CCNCC2)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The InChIKey is PQUFJZSOKGCGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O2S/c1-18(2,11-24)17(25)23-16(21-10-13-3-4-15(19)26-13)9-14(22-23)12-5-7-20-8-6-12/h3-4,9,12,20-21,24H,5-8,10-11H2,1-2H3.
What are the key properties of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one has a molecular weight of 396.94 g/mol, XLogP of 3.34, 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]-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one is sourced from PubChem (CID 122508952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).