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

C17H23ClN4O2S — CID 135305933

IUPAC1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyrrolidin-2-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
SMILESCC(C)(CO)C(=O)n1nc(C2CCCN2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C17H23ClN4O2S/c1-17(2,10-23)16(24)22-15(20-9-11-5-6-14(18)25-11)8-13(21-22)12-4-3-7-19-12/h5-6,8,12,19-20,23H,3-4,7,9-10H2,1-2H3
InChIKeyBWZLXIWUVJIJTE-UHFFFAOYSA-N
MW382.92 g/mol
LogP3.29
Rot. Bonds6

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

1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyrrolidin-2-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one (PubChem CID 135305933) has the molecular formula C17H23ClN4O2S and a molecular weight of 382.92 g/mol. Its IUPAC name is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyrrolidin-2-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyrrolidin-2-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
PubChem CID135305933
Molecular FormulaC17H23ClN4O2S
Molecular Weight382.92 g/mol
Exact Mass382.12
IUPAC Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyrrolidin-2-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
SMILESCC(C)(CO)C(=O)n1nc(C2CCCN2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C17H23ClN4O2S/c1-17(2,10-23)16(24)22-15(20-9-11-5-6-14(18)25-11)8-13(21-22)12-4-3-7-19-12/h5-6,8,12,19-20,23H,3-4,7,9-10H2,1-2H3
InChIKeyBWZLXIWUVJIJTE-UHFFFAOYSA-N
XLogP3.29
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.92
LogP ≤ 53.29
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-pyrrolidin-2-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyrrolidin-2-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one (CID 135305933) is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyrrolidin-2-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyrrolidin-2-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyrrolidin-2-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one is CC(C)(CO)C(=O)n1nc(C2CCCN2)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyrrolidin-2-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The InChIKey is BWZLXIWUVJIJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O2S/c1-17(2,10-23)16(24)22-15(20-9-11-5-6-14(18)25-11)8-13(21-22)12-4-3-7-19-12/h5-6,8,12,19-20,23H,3-4,7,9-10H2,1-2H3.
What are the key properties of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyrrolidin-2-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyrrolidin-2-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one has a molecular weight of 382.92 g/mol, XLogP of 3.29, 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-pyrrolidin-2-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one is sourced from PubChem (CID 135305933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).