[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(furan-3-yl)methanone

C18H17ClFN3O3S — CID 86273629

IUPAC[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(furan-3-yl)methanone
SMILESO=C(c1ccoc1)n1nc(C2CCOCC2)c(F)c1NCc1ccc(Cl)s1
InChIInChI=1S/C18H17ClFN3O3S/c19-14-2-1-13(27-14)9-21-17-15(20)16(11-3-6-25-7-4-11)22-23(17)18(24)12-5-8-26-10-12/h1-2,5,8,10-11,21H,3-4,6-7,9H2
InChIKeyYDQDBKJMDXVZLY-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.52
Rot. Bonds5

About [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(furan-3-yl)methanone

[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(furan-3-yl)methanone (PubChem CID 86273629) has the molecular formula C18H17ClFN3O3S and a molecular weight of 409.87 g/mol. Its IUPAC name is [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(furan-3-yl)methanone.

Molecular Properties

Compound Name[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(furan-3-yl)methanone
PubChem CID86273629
Molecular FormulaC18H17ClFN3O3S
Molecular Weight409.87 g/mol
Exact Mass409.07
IUPAC Name[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(furan-3-yl)methanone
SMILESO=C(c1ccoc1)n1nc(C2CCOCC2)c(F)c1NCc1ccc(Cl)s1
InChIInChI=1S/C18H17ClFN3O3S/c19-14-2-1-13(27-14)9-21-17-15(20)16(11-3-6-25-7-4-11)22-23(17)18(24)12-5-8-26-10-12/h1-2,5,8,10-11,21H,3-4,6-7,9H2
InChIKeyYDQDBKJMDXVZLY-UHFFFAOYSA-N
XLogP4.52
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(furan-3-yl)methanone?
The IUPAC name of [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(furan-3-yl)methanone (CID 86273629) is [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(furan-3-yl)methanone.
What is the SMILES notation for [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(furan-3-yl)methanone?
The canonical SMILES for [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(furan-3-yl)methanone is O=C(c1ccoc1)n1nc(C2CCOCC2)c(F)c1NCc1ccc(Cl)s1.
What is the InChIKey of [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(furan-3-yl)methanone?
The InChIKey is YDQDBKJMDXVZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O3S/c19-14-2-1-13(27-14)9-21-17-15(20)16(11-3-6-25-7-4-11)22-23(17)18(24)12-5-8-26-10-12/h1-2,5,8,10-11,21H,3-4,6-7,9H2.
What are the key properties of [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(furan-3-yl)methanone?
[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(furan-3-yl)methanone has a molecular weight of 409.87 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(furan-3-yl)methanone is sourced from PubChem (CID 86273629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).