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

C17H18ClN3O2S — CID 133081346

IUPAC1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(furan-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1nc(-c2ccco2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C17H18ClN3O2S/c1-17(2,3)16(22)21-15(19-10-11-6-7-14(18)24-11)9-12(20-21)13-5-4-8-23-13/h4-9,19H,10H2,1-3H3
InChIKeyLBADDYPPPCESCE-UHFFFAOYSA-N
MW363.87 g/mol
LogP5.16
Rot. Bonds4

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

1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(furan-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 133081346) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(furan-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(furan-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID133081346
Molecular FormulaC17H18ClN3O2S
Molecular Weight363.87 g/mol
Exact Mass363.08
IUPAC Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(furan-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1nc(-c2ccco2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C17H18ClN3O2S/c1-17(2,3)16(22)21-15(19-10-11-6-7-14(18)24-11)9-12(20-21)13-5-4-8-23-13/h4-9,19H,10H2,1-3H3
InChIKeyLBADDYPPPCESCE-UHFFFAOYSA-N
XLogP5.16
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.87
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1,2-dihydropyridin-3-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 155283973
5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-fluoro-1-(2-oxo-2-pyrimidin-2-ylethyl)pyridin-2-one
CID 118959685
3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoyloxymethyl 2,2-dimethylpropanoate
CID 153394232
1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one
CID 133081107
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylazetidin-3-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 122508984
6-chloro-5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-oxo-2-pyridin-2-ylethyl)pyridin-2-one
CID 118959296
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
4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one
CID 130423122
4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one
CID 118968638
4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one
CID 118959837
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylpyrrolidin-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 122508905

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(furan-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(furan-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one (CID 133081346) is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(furan-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(furan-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(furan-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)n1nc(-c2ccco2)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(furan-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is LBADDYPPPCESCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c1-17(2,3)16(22)21-15(19-10-11-6-7-14(18)24-11)9-12(20-21)13-5-4-8-23-13/h4-9,19H,10H2,1-3H3.
What are the key properties of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(furan-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one?
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(furan-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 363.87 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 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-(furan-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 133081346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).