1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-methylpiperidin-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one

C19H27ClN4OS — CID 154029252

IUPAC1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-methylpiperidin-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1nc(C2(C)CCNCC2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C19H27ClN4OS/c1-18(2,3)17(25)24-16(22-12-13-5-6-15(20)26-13)11-14(23-24)19(4)7-9-21-10-8-19/h5-6,11,21-22H,7-10,12H2,1-4H3
InChIKeyXHKJRDIGNLTDKT-UHFFFAOYSA-N
MW394.97 g/mol
LogP4.54
Rot. Bonds4

About 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-methylpiperidin-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one

1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-methylpiperidin-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 154029252) has the molecular formula C19H27ClN4OS and a molecular weight of 394.97 g/mol. Its IUPAC name is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-methylpiperidin-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-methylpiperidin-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID154029252
Molecular FormulaC19H27ClN4OS
Molecular Weight394.97 g/mol
Exact Mass394.16
IUPAC Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-methylpiperidin-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1nc(C2(C)CCNCC2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C19H27ClN4OS/c1-18(2,3)17(25)24-16(22-12-13-5-6-15(20)26-13)11-14(23-24)19(4)7-9-21-10-8-19/h5-6,11,21-22H,7-10,12H2,1-4H3
InChIKeyXHKJRDIGNLTDKT-UHFFFAOYSA-N
XLogP4.54
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.97
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-methylpiperidin-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-2-(4-chlorophenylsulfonyl)-2-methylpropanamide
CID 25181481
US9687479, 24 1-(5-[(5-chlorothiophen-2-yl)methyl]amino-4-fluoro-3-(piperidin-4-yl)-1H-pyrazol-1-yl)-2,2-dimethylpropan-1-one
CID 133081342
3-tert-butyl-1-(4-chlorophenyl)-5-[(thiophen-2-ylmethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135756431
US9687479, 274 1-(5-[(5-chlorothiophen-2-yl)methyl]amino-4-fluoro-3-(piperidin-4-yl)-1H-pyrazol-1-yl)-3-hydroxy-2,2-dimethylpropan-1-one
CID 86274355
US9687479, 273 1-(5-[(5-chlorothiophen-2-yl)methyl]amino-4-fluoro-3-(oxan-4-yl)-1H-pyrazol-1-yl)-3-hydroxy-2,2-dimethylpropan-1-one
CID 86274356
1-[5-[(5-Chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 86274587
6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1H-pyridin-2-one
CID 118959794
1-[5-[(5-Chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
CID 122508952
1-[5-[(5-Chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 122508970
1-[5-[(5-Chlorothiophen-2-yl)methylamino]-3-pyrrolidin-2-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 122508998
US9687479, 271 1-(5-[(5-chlorothiophen-2-yl)methyl]amino-3-(pyridin-2-yl)-1H-pyrazol-1-yl)-2,2-dimethylpropan-1-one
CID 133081347
Thrombin inhibitor 6
CID 136314017

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-methylpiperidin-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-methylpiperidin-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one (CID 154029252) is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-methylpiperidin-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-methylpiperidin-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-methylpiperidin-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)n1nc(C2(C)CCNCC2)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-methylpiperidin-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is XHKJRDIGNLTDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN4OS/c1-18(2,3)17(25)24-16(22-12-13-5-6-15(20)26-13)11-14(23-24)19(4)7-9-21-10-8-19/h5-6,11,21-22H,7-10,12H2,1-4H3.
What are the key properties of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-methylpiperidin-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one?
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-methylpiperidin-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 394.97 g/mol, XLogP of 4.54, 4 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]-3-(4-methylpiperidin-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 154029252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).