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

C18H23ClFN3O2S — CID 86274587

IUPAC1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1nc(C2CCOCC2)c(F)c1NCc1ccc(Cl)s1
InChIInChI=1S/C18H23ClFN3O2S/c1-18(2,3)17(24)23-16(21-10-12-4-5-13(19)26-12)14(20)15(22-23)11-6-8-25-9-7-11/h4-5,11,21H,6-10H2,1-3H3
InChIKeyLFTQATCWOMTQEU-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.93
Rot. Bonds4

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

1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 86274587) has the molecular formula C18H23ClFN3O2S and a molecular weight of 399.92 g/mol. Its IUPAC name is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID86274587
Molecular FormulaC18H23ClFN3O2S
Molecular Weight399.92 g/mol
Exact Mass399.12
IUPAC Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1nc(C2CCOCC2)c(F)c1NCc1ccc(Cl)s1
InChIInChI=1S/C18H23ClFN3O2S/c1-18(2,3)17(24)23-16(21-10-12-4-5-13(19)26-12)14(20)15(22-23)11-6-8-25-9-7-11/h4-5,11,21H,6-10H2,1-3H3
InChIKeyLFTQATCWOMTQEU-UHFFFAOYSA-N
XLogP4.93
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one (CID 86274587) is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-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]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)n1nc(C2CCOCC2)c(F)c1NCc1ccc(Cl)s1.
What is the InChIKey of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is LFTQATCWOMTQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN3O2S/c1-18(2,3)17(24)23-16(21-10-12-4-5-13(19)26-12)14(20)15(22-23)11-6-8-25-9-7-11/h4-5,11,21H,6-10H2,1-3H3.
What are the key properties of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one?
1-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 399.92 g/mol, XLogP of 4.93, 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]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 86274587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).