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

C20H19ClFN3O2S — CID 86272676

IUPAC[3-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)n1nc(NCc2ccc(Cl)s2)c(F)c1C1CCOCC1
InChIInChI=1S/C20H19ClFN3O2S/c21-16-7-6-15(28-16)12-23-19-17(22)18(13-8-10-27-11-9-13)25(24-19)20(26)14-4-2-1-3-5-14/h1-7,13H,8-12H2,(H,23,24)
InChIKeyNWSTZAZCBVHZCY-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.93
Rot. Bonds5

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

[3-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]-phenylmethanone (PubChem CID 86272676) has the molecular formula C20H19ClFN3O2S and a molecular weight of 419.91 g/mol. Its IUPAC name is [3-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]-phenylmethanone
PubChem CID86272676
Molecular FormulaC20H19ClFN3O2S
Molecular Weight419.91 g/mol
Exact Mass419.09
IUPAC Name[3-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)n1nc(NCc2ccc(Cl)s2)c(F)c1C1CCOCC1
InChIInChI=1S/C20H19ClFN3O2S/c21-16-7-6-15(28-16)12-23-19-17(22)18(13-8-10-27-11-9-13)25(24-19)20(26)14-4-2-1-3-5-14/h1-7,13H,8-12H2,(H,23,24)
InChIKeyNWSTZAZCBVHZCY-UHFFFAOYSA-N
XLogP4.93
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]-phenylmethanone?
The IUPAC name of [3-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]-phenylmethanone (CID 86272676) is [3-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]-phenylmethanone.
What is the SMILES notation for [3-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]-phenylmethanone?
The canonical SMILES for [3-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]-phenylmethanone is O=C(c1ccccc1)n1nc(NCc2ccc(Cl)s2)c(F)c1C1CCOCC1.
What is the InChIKey of [3-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]-phenylmethanone?
The InChIKey is NWSTZAZCBVHZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O2S/c21-16-7-6-15(28-16)12-23-19-17(22)18(13-8-10-27-11-9-13)25(24-19)20(26)14-4-2-1-3-5-14/h1-7,13H,8-12H2,(H,23,24).
What are the key properties of [3-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]-phenylmethanone?
[3-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]-phenylmethanone has a molecular weight of 419.91 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]-phenylmethanone is sourced from PubChem (CID 86272676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).