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

C17H23ClN4O3S2 — CID 122508984

IUPAC1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylazetidin-3-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1nc(C2CN(S(C)(=O)=O)C2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C17H23ClN4O3S2/c1-17(2,3)16(23)22-15(19-8-12-5-6-14(18)26-12)7-13(20-22)11-9-21(10-11)27(4,24)25/h5-7,11,19H,8-10H2,1-4H3
InChIKeyNXYMJOFDHVYUMT-UHFFFAOYSA-N
MW430.98 g/mol
LogP3.26
Rot. Bonds5

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

1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylazetidin-3-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 122508984) has the molecular formula C17H23ClN4O3S2 and a molecular weight of 430.98 g/mol. Its IUPAC name is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylazetidin-3-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylazetidin-3-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID122508984
Molecular FormulaC17H23ClN4O3S2
Molecular Weight430.98 g/mol
Exact Mass430.09
IUPAC Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylazetidin-3-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1nc(C2CN(S(C)(=O)=O)C2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C17H23ClN4O3S2/c1-17(2,3)16(23)22-15(19-8-12-5-6-14(18)26-12)7-13(20-22)11-9-21(10-11)27(4,24)25/h5-7,11,19H,8-10H2,1-4H3
InChIKeyNXYMJOFDHVYUMT-UHFFFAOYSA-N
XLogP3.26
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylazetidin-3-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylazetidin-3-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one (CID 122508984) is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylazetidin-3-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylazetidin-3-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylazetidin-3-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)n1nc(C2CN(S(C)(=O)=O)C2)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylazetidin-3-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is NXYMJOFDHVYUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O3S2/c1-17(2,3)16(23)22-15(19-8-12-5-6-14(18)26-12)7-13(20-22)11-9-21(10-11)27(4,24)25/h5-7,11,19H,8-10H2,1-4H3.
What are the key properties of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylazetidin-3-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one?
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylazetidin-3-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 430.98 g/mol, XLogP of 3.26, 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-methylsulfonylazetidin-3-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 122508984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).