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

C18H25ClN4O2S — CID 164945109

IUPAC1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-3-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
SMILESCC(C)(CO)C(=O)n1nc(C2CCCNC2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C18H25ClN4O2S/c1-18(2,11-24)17(25)23-16(21-10-13-5-6-15(19)26-13)8-14(22-23)12-4-3-7-20-9-12/h5-6,8,12,20-21,24H,3-4,7,9-11H2,1-2H3
InChIKeyOVPACTUEEIKAHG-UHFFFAOYSA-N
MW396.94 g/mol
LogP3.34
Rot. Bonds6

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

1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-3-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one (PubChem CID 164945109) 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-3-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-3-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
PubChem CID164945109
Molecular FormulaC18H25ClN4O2S
Molecular Weight396.94 g/mol
Exact Mass396.14
IUPAC Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-3-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
SMILESCC(C)(CO)C(=O)n1nc(C2CCCNC2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C18H25ClN4O2S/c1-18(2,11-24)17(25)23-16(21-10-13-5-6-15(19)26-13)8-14(22-23)12-4-3-7-20-9-12/h5-6,8,12,20-21,24H,3-4,7,9-11H2,1-2H3
InChIKeyOVPACTUEEIKAHG-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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Related Compounds

1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyrrolidin-2-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
CID 135305933
[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-cyclohexylmethanone;hydrochloride
CID 122508976
2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperidin-1-yl]acetic acid
CID 154029289
3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1H-pyridin-2-one
CID 137308189
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylazetidin-3-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 122508984
[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-thiophen-3-ylmethanone;hydrochloride
CID 164945153
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylpyrrolidin-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 122508905
N-[(5-chlorothiophen-2-yl)methyl]-5-piperidin-3-yl-1H-pyrazol-3-amine
CID 154029310
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 122508992
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(2-cyclopropyloxyethyl)piperazin-2-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 152522130
[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-1-ium-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone
CID 152888843
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1,2-dihydropyridin-3-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 155283973

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-3-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-3-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one (CID 164945109) is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-3-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-3-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-3-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one is CC(C)(CO)C(=O)n1nc(C2CCCNC2)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-3-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The InChIKey is OVPACTUEEIKAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O2S/c1-18(2,11-24)17(25)23-16(21-10-13-5-6-15(19)26-13)8-14(22-23)12-4-3-7-20-9-12/h5-6,8,12,20-21,24H,3-4,7,9-11H2,1-2H3.
What are the key properties of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-3-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-3-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-3-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one is sourced from PubChem (CID 164945109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).