2-[4-chloro-1-(3-fluoro-4-pyridinyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol

C22H19ClFN3O3S2 — CID 59632200

IUPAC2-[4-chloro-1-(3-fluoro-4-pyridinyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
SMILESCC(C)(O)c1nn(-c2ccncc2F)c(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)c1Cl
InChIInChI=1S/C22H19ClFN3O3S2/c1-22(2,28)21-19(23)20(27(26-21)16-9-10-25-12-15(16)24)18-8-7-17(31-18)13-5-4-6-14(11-13)32(3,29)30/h4-12,28H,1-3H3
InChIKeyRCEZEWWWMPXKTP-UHFFFAOYSA-N
MW492.00 g/mol
LogP5.09
Rot. Bonds5

About 2-[4-chloro-1-(3-fluoro-4-pyridinyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol

2-[4-chloro-1-(3-fluoro-4-pyridinyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol (PubChem CID 59632200) has the molecular formula C22H19ClFN3O3S2 and a molecular weight of 492.00 g/mol. Its IUPAC name is 2-[4-chloro-1-(3-fluoro-4-pyridinyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[4-chloro-1-(3-fluoro-4-pyridinyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
PubChem CID59632200
Molecular FormulaC22H19ClFN3O3S2
Molecular Weight492.00 g/mol
Exact Mass491.05
IUPAC Name2-[4-chloro-1-(3-fluoro-4-pyridinyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
SMILESCC(C)(O)c1nn(-c2ccncc2F)c(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)c1Cl
InChIInChI=1S/C22H19ClFN3O3S2/c1-22(2,28)21-19(23)20(27(26-21)16-9-10-25-12-15(16)24)18-8-7-17(31-18)13-5-4-6-14(11-13)32(3,29)30/h4-12,28H,1-3H3
InChIKeyRCEZEWWWMPXKTP-UHFFFAOYSA-N
XLogP5.09
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-1-(3-fluoro-4-pyridinyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The IUPAC name of 2-[4-chloro-1-(3-fluoro-4-pyridinyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol (CID 59632200) is 2-[4-chloro-1-(3-fluoro-4-pyridinyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[4-chloro-1-(3-fluoro-4-pyridinyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The canonical SMILES for 2-[4-chloro-1-(3-fluoro-4-pyridinyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol is CC(C)(O)c1nn(-c2ccncc2F)c(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)c1Cl.
What is the InChIKey of 2-[4-chloro-1-(3-fluoro-4-pyridinyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The InChIKey is RCEZEWWWMPXKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O3S2/c1-22(2,28)21-19(23)20(27(26-21)16-9-10-25-12-15(16)24)18-8-7-17(31-18)13-5-4-6-14(11-13)32(3,29)30/h4-12,28H,1-3H3.
What are the key properties of 2-[4-chloro-1-(3-fluoro-4-pyridinyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
2-[4-chloro-1-(3-fluoro-4-pyridinyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol has a molecular weight of 492.00 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-1-(3-fluoro-4-pyridinyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 59632200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).