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

C21H21ClFN3O3S — CID 86273872

IUPAC[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(C2CCOCC2)c(F)c1NCc1ccc(Cl)s1
InChIInChI=1S/C21H21ClFN3O3S/c1-28-16-5-3-2-4-15(16)21(27)26-20(24-12-14-6-7-17(22)30-14)18(23)19(25-26)13-8-10-29-11-9-13/h2-7,13,24H,8-12H2,1H3
InChIKeyLMEURFSIHPOQNR-UHFFFAOYSA-N
MW449.94 g/mol
LogP4.94
Rot. Bonds6

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

[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 86273872) has the molecular formula C21H21ClFN3O3S and a molecular weight of 449.94 g/mol. Its IUPAC name is [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone
PubChem CID86273872
Molecular FormulaC21H21ClFN3O3S
Molecular Weight449.94 g/mol
Exact Mass449.10
IUPAC Name[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(C2CCOCC2)c(F)c1NCc1ccc(Cl)s1
InChIInChI=1S/C21H21ClFN3O3S/c1-28-16-5-3-2-4-15(16)21(27)26-20(24-12-14-6-7-17(22)30-14)18(23)19(25-26)13-8-10-29-11-9-13/h2-7,13,24H,8-12H2,1H3
InChIKeyLMEURFSIHPOQNR-UHFFFAOYSA-N
XLogP4.94
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.94
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]-(2-methoxyphenyl)methanone?
The IUPAC name of [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone (CID 86273872) is [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)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]-(2-methoxyphenyl)methanone?
The InChIKey is LMEURFSIHPOQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3S/c1-28-16-5-3-2-4-15(16)21(27)26-20(24-12-14-6-7-17(22)30-14)18(23)19(25-26)13-8-10-29-11-9-13/h2-7,13,24H,8-12H2,1H3.
What are the key properties of [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone?
[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 449.94 g/mol, XLogP of 4.94, 6 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]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 86273872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).