2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H15FN4OS — CID 1267247

IUPAC2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cn[nH]c2-c2ccc(F)cc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C19H15FN4OS/c20-11-7-5-10(6-8-11)16-13(9-21-24-16)17-22-18(25)15-12-3-1-2-4-14(12)26-19(15)23-17/h5-9H,1-4H2,(H,21,24)(H,22,23,25)
InChIKeyVOKZCAOAJPYCDB-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.06
Rot. Bonds2

About 2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 1267247) has the molecular formula C19H15FN4OS and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID1267247
Molecular FormulaC19H15FN4OS
Molecular Weight366.42 g/mol
Exact Mass366.10
IUPAC Name2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cn[nH]c2-c2ccc(F)cc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C19H15FN4OS/c20-11-7-5-10(6-8-11)16-13(9-21-24-16)17-22-18(25)15-12-3-1-2-4-14(12)26-19(15)23-17/h5-9H,1-4H2,(H,21,24)(H,22,23,25)
InChIKeyVOKZCAOAJPYCDB-UHFFFAOYSA-N
XLogP4.06
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 1267247) is 2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(-c2cn[nH]c2-c2ccc(F)cc2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is VOKZCAOAJPYCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4OS/c20-11-7-5-10(6-8-11)16-13(9-21-24-16)17-22-18(25)15-12-3-1-2-4-14(12)26-19(15)23-17/h5-9H,1-4H2,(H,21,24)(H,22,23,25).
What are the key properties of 2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 366.42 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1267247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).