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

C18H24ClN3O2S — CID 164945187

IUPAC1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1nc(C2CCOCC2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C18H24ClN3O2S/c1-18(2,3)17(23)22-16(20-11-13-4-5-15(19)25-13)10-14(21-22)12-6-8-24-9-7-12/h4-5,10,12,20H,6-9,11H2,1-3H3
InChIKeyHFFLXBFNNMPBAC-UHFFFAOYSA-N
MW381.93 g/mol
LogP4.79
Rot. Bonds4

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

1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 164945187) has the molecular formula C18H24ClN3O2S and a molecular weight of 381.93 g/mol. Its IUPAC name is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID164945187
Molecular FormulaC18H24ClN3O2S
Molecular Weight381.93 g/mol
Exact Mass381.13
IUPAC Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1nc(C2CCOCC2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C18H24ClN3O2S/c1-18(2,3)17(23)22-16(20-11-13-4-5-15(19)25-13)10-14(21-22)12-6-8-24-9-7-12/h4-5,10,12,20H,6-9,11H2,1-3H3
InChIKeyHFFLXBFNNMPBAC-UHFFFAOYSA-N
XLogP4.79
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.93
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one (CID 164945187) is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)n1nc(C2CCOCC2)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is HFFLXBFNNMPBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2S/c1-18(2,3)17(23)22-16(20-11-13-4-5-15(19)25-13)10-14(21-22)12-6-8-24-9-7-12/h4-5,10,12,20H,6-9,11H2,1-3H3.
What are the key properties of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one?
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 381.93 g/mol, XLogP of 4.79, 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-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 164945187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).