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

C18H25ClN4O3S2 — CID 122508905

IUPAC1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylpyrrolidin-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1nc(C2CCCN2S(C)(=O)=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C18H25ClN4O3S2/c1-18(2,3)17(24)23-16(20-11-12-7-8-15(19)27-12)10-13(21-23)14-6-5-9-22(14)28(4,25)26/h7-8,10,14,20H,5-6,9,11H2,1-4H3
InChIKeyKJHMLBUVTNODEQ-UHFFFAOYSA-N
MW445.01 g/mol
LogP3.99
Rot. Bonds5

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

1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylpyrrolidin-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 122508905) has the molecular formula C18H25ClN4O3S2 and a molecular weight of 445.01 g/mol. Its IUPAC name is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylpyrrolidin-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylpyrrolidin-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID122508905
Molecular FormulaC18H25ClN4O3S2
Molecular Weight445.01 g/mol
Exact Mass444.11
IUPAC Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylpyrrolidin-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1nc(C2CCCN2S(C)(=O)=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C18H25ClN4O3S2/c1-18(2,3)17(24)23-16(20-11-12-7-8-15(19)27-12)10-13(21-23)14-6-5-9-22(14)28(4,25)26/h7-8,10,14,20H,5-6,9,11H2,1-4H3
InChIKeyKJHMLBUVTNODEQ-UHFFFAOYSA-N
XLogP3.99
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.01
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylazetidin-3-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 122508984
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-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 122508992
bis(prop-2-enyl) 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazine-1,4-dicarboxylate
CID 164945133
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyrrolidin-2-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
CID 135305933
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(2-cyclopropyloxyethyl)piperazin-2-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 152522130
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2,2,2-trifluoro-1-pyridin-2-ylethyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 164945145
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-piperidin-3-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
CID 164945109
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1,2-dihydropyridin-3-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 155283973
2-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]acetaldehyde
CID 118960246
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylpyrrolidin-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylpyrrolidin-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one (CID 122508905) is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylpyrrolidin-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylpyrrolidin-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylpyrrolidin-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)n1nc(C2CCCN2S(C)(=O)=O)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylpyrrolidin-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is KJHMLBUVTNODEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O3S2/c1-18(2,3)17(24)23-16(20-11-12-7-8-15(19)27-12)10-13(21-23)14-6-5-9-22(14)28(4,25)26/h7-8,10,14,20H,5-6,9,11H2,1-4H3.
What are the key properties of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylpyrrolidin-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one?
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylpyrrolidin-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 445.01 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 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-(1-methylsulfonylpyrrolidin-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 122508905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).