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

C20H25ClFN3O3S — CID 86272909

IUPAC[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(4-methyloxan-4-yl)methanone
SMILESCC1(C(=O)n2nc(C3CCOCC3)c(F)c2NCc2ccc(Cl)s2)CCOCC1
InChIInChI=1S/C20H25ClFN3O3S/c1-20(6-10-28-11-7-20)19(26)25-18(23-12-14-2-3-15(21)29-14)16(22)17(24-25)13-4-8-27-9-5-13/h2-3,13,23H,4-12H2,1H3
InChIKeyZDXDVCZQVQEJMG-UHFFFAOYSA-N
MW441.96 g/mol
LogP4.70
Rot. Bonds5

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

[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(4-methyloxan-4-yl)methanone (PubChem CID 86272909) has the molecular formula C20H25ClFN3O3S and a molecular weight of 441.96 g/mol. Its IUPAC name is [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(4-methyloxan-4-yl)methanone.

Molecular Properties

Compound Name[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(4-methyloxan-4-yl)methanone
PubChem CID86272909
Molecular FormulaC20H25ClFN3O3S
Molecular Weight441.96 g/mol
Exact Mass441.13
IUPAC Name[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(4-methyloxan-4-yl)methanone
SMILESCC1(C(=O)n2nc(C3CCOCC3)c(F)c2NCc2ccc(Cl)s2)CCOCC1
InChIInChI=1S/C20H25ClFN3O3S/c1-20(6-10-28-11-7-20)19(26)25-18(23-12-14-2-3-15(21)29-14)16(22)17(24-25)13-4-8-27-9-5-13/h2-3,13,23H,4-12H2,1H3
InChIKeyZDXDVCZQVQEJMG-UHFFFAOYSA-N
XLogP4.70
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.70
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]-(4-methyloxan-4-yl)methanone?
The IUPAC name of [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(4-methyloxan-4-yl)methanone (CID 86272909) is [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(4-methyloxan-4-yl)methanone.
What is the SMILES notation for [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(4-methyloxan-4-yl)methanone?
The canonical SMILES for [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(4-methyloxan-4-yl)methanone is CC1(C(=O)n2nc(C3CCOCC3)c(F)c2NCc2ccc(Cl)s2)CCOCC1.
What is the InChIKey of [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(4-methyloxan-4-yl)methanone?
The InChIKey is ZDXDVCZQVQEJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN3O3S/c1-20(6-10-28-11-7-20)19(26)25-18(23-12-14-2-3-15(21)29-14)16(22)17(24-25)13-4-8-27-9-5-13/h2-3,13,23H,4-12H2,1H3.
What are the key properties of [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(4-methyloxan-4-yl)methanone?
[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(4-methyloxan-4-yl)methanone has a molecular weight of 441.96 g/mol, XLogP of 4.70, 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]-(4-methyloxan-4-yl)methanone is sourced from PubChem (CID 86272909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).