1-[(3R,3aR)-3-(4-chlorophenyl)-8-fluoro-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone

C18H14ClFN2OS — CID 25177511

IUPAC1-[(3R,3aR)-3-(4-chlorophenyl)-8-fluoro-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C2c3cc(F)ccc3SC[C@@H]2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClFN2OS/c1-10(23)22-18(11-2-4-12(19)5-3-11)15-9-24-16-7-6-13(20)8-14(16)17(15)21-22/h2-8,15,18H,9H2,1H3/t15-,18-/m0/s1
InChIKeySQPWBRFWOXMGTK-YJBOKZPZSA-N
MW360.84 g/mol
LogP4.51
Rot. Bonds1

About 1-[(3R,3aR)-3-(4-chlorophenyl)-8-fluoro-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone

1-[(3R,3aR)-3-(4-chlorophenyl)-8-fluoro-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone (PubChem CID 25177511) has the molecular formula C18H14ClFN2OS and a molecular weight of 360.84 g/mol. Its IUPAC name is 1-[(3R,3aR)-3-(4-chlorophenyl)-8-fluoro-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,3aR)-3-(4-chlorophenyl)-8-fluoro-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone
PubChem CID25177511
Molecular FormulaC18H14ClFN2OS
Molecular Weight360.84 g/mol
Exact Mass360.05
IUPAC Name1-[(3R,3aR)-3-(4-chlorophenyl)-8-fluoro-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C2c3cc(F)ccc3SC[C@@H]2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClFN2OS/c1-10(23)22-18(11-2-4-12(19)5-3-11)15-9-24-16-7-6-13(20)8-14(16)17(15)21-22/h2-8,15,18H,9H2,1H3/t15-,18-/m0/s1
InChIKeySQPWBRFWOXMGTK-YJBOKZPZSA-N
XLogP4.51
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR)-3-(4-chlorophenyl)-8-fluoro-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3R,3aR)-3-(4-chlorophenyl)-8-fluoro-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone (CID 25177511) is 1-[(3R,3aR)-3-(4-chlorophenyl)-8-fluoro-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3R,3aR)-3-(4-chlorophenyl)-8-fluoro-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3R,3aR)-3-(4-chlorophenyl)-8-fluoro-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone is CC(=O)N1N=C2c3cc(F)ccc3SC[C@@H]2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 1-[(3R,3aR)-3-(4-chlorophenyl)-8-fluoro-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone?
The InChIKey is SQPWBRFWOXMGTK-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H14ClFN2OS/c1-10(23)22-18(11-2-4-12(19)5-3-11)15-9-24-16-7-6-13(20)8-14(16)17(15)21-22/h2-8,15,18H,9H2,1H3/t15-,18-/m0/s1.
What are the key properties of 1-[(3R,3aR)-3-(4-chlorophenyl)-8-fluoro-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone?
1-[(3R,3aR)-3-(4-chlorophenyl)-8-fluoro-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone has a molecular weight of 360.84 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR)-3-(4-chlorophenyl)-8-fluoro-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone is sourced from PubChem (CID 25177511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).