3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-3-methylpiperidin-2-one

C19H25ClN4O3S — CID 122509174

IUPAC3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-3-methylpiperidin-2-one
SMILESCC(C)(CO)C(=O)n1nc(C2(C)CCCNC2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C19H25ClN4O3S/c1-18(2,11-25)17(27)24-15(22-10-12-5-6-14(20)28-12)9-13(23-24)19(3)7-4-8-21-16(19)26/h5-6,9,22,25H,4,7-8,10-11H2,1-3H3,(H,21,26)
InChIKeyPIUOKNWIVKGRFR-UHFFFAOYSA-N
MW424.95 g/mol
LogP3.04
Rot. Bonds6

About 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-3-methylpiperidin-2-one

3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-3-methylpiperidin-2-one (PubChem CID 122509174) has the molecular formula C19H25ClN4O3S and a molecular weight of 424.95 g/mol. Its IUPAC name is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-3-methylpiperidin-2-one.

Molecular Properties

Compound Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-3-methylpiperidin-2-one
PubChem CID122509174
Molecular FormulaC19H25ClN4O3S
Molecular Weight424.95 g/mol
Exact Mass424.13
IUPAC Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-3-methylpiperidin-2-one
SMILESCC(C)(CO)C(=O)n1nc(C2(C)CCCNC2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C19H25ClN4O3S/c1-18(2,11-25)17(27)24-15(22-10-12-5-6-14(20)28-12)9-13(23-24)19(3)7-4-8-21-16(19)26/h5-6,9,22,25H,4,7-8,10-11H2,1-3H3,(H,21,26)
InChIKeyPIUOKNWIVKGRFR-UHFFFAOYSA-N
XLogP3.04
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 53.04
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
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-piperidin-3-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
CID 164945109
3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(4-methyloxane-4-carbonyl)pyrazol-3-yl]-3-methylpyrrolidin-2-one
CID 158319508
[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-methylpiperidin-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone
CID 154029307
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-(1,2-dihydropyridin-3-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 155283973
1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-phenylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
CID 86274353
2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperidin-1-yl]acetic acid
CID 154029289
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(furan-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 133081346
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]pyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one;2-[4-[3-[(5-chlorothiophen-2-yl)methylamino]-1H-pyrazol-5-yl]piperidin-1-yl]-1-morpholin-4-ylethanone;3-hydroxy-2,2-dimethylpropanoic acid
CID 162143951
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylazetidin-3-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 122508984

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-3-methylpiperidin-2-one?
The IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-3-methylpiperidin-2-one (CID 122509174) is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-3-methylpiperidin-2-one.
What is the SMILES notation for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-3-methylpiperidin-2-one?
The canonical SMILES for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-3-methylpiperidin-2-one is CC(C)(CO)C(=O)n1nc(C2(C)CCCNC2=O)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-3-methylpiperidin-2-one?
The InChIKey is PIUOKNWIVKGRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O3S/c1-18(2,11-25)17(27)24-15(22-10-12-5-6-14(20)28-12)9-13(23-24)19(3)7-4-8-21-16(19)26/h5-6,9,22,25H,4,7-8,10-11H2,1-3H3,(H,21,26).
What are the key properties of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-3-methylpiperidin-2-one?
3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-3-methylpiperidin-2-one has a molecular weight of 424.95 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-3-methylpiperidin-2-one is sourced from PubChem (CID 122509174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).