N-(3,4-dihydro-2H-thiochromen-4-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide

C22H20FN3OS — CID 18231319

IUPACN-(3,4-dihydro-2H-thiochromen-4-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
SMILESO=C(NC1CCSc2ccccc21)c1nn(-c2ccc(F)cc2)c2c1CCC2
InChIInChI=1S/C22H20FN3OS/c23-14-8-10-15(11-9-14)26-19-6-3-5-17(19)21(25-26)22(27)24-18-12-13-28-20-7-2-1-4-16(18)20/h1-2,4,7-11,18H,3,5-6,12-13H2,(H,24,27)
InChIKeyGTVSMOIUBQENNI-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.47
Rot. Bonds3

About N-(3,4-dihydro-2H-thiochromen-4-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide

N-(3,4-dihydro-2H-thiochromen-4-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (PubChem CID 18231319) has the molecular formula C22H20FN3OS and a molecular weight of 393.49 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-thiochromen-4-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-thiochromen-4-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
PubChem CID18231319
Molecular FormulaC22H20FN3OS
Molecular Weight393.49 g/mol
Exact Mass393.13
IUPAC NameN-(3,4-dihydro-2H-thiochromen-4-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
SMILESO=C(NC1CCSc2ccccc21)c1nn(-c2ccc(F)cc2)c2c1CCC2
InChIInChI=1S/C22H20FN3OS/c23-14-8-10-15(11-9-14)26-19-6-3-5-17(19)21(25-26)22(27)24-18-12-13-28-20-7-2-1-4-16(18)20/h1-2,4,7-11,18H,3,5-6,12-13H2,(H,24,27)
InChIKeyGTVSMOIUBQENNI-UHFFFAOYSA-N
XLogP4.47
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-thiochromen-4-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-thiochromen-4-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (CID 18231319) is N-(3,4-dihydro-2H-thiochromen-4-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-thiochromen-4-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-thiochromen-4-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is O=C(NC1CCSc2ccccc21)c1nn(-c2ccc(F)cc2)c2c1CCC2.
What is the InChIKey of N-(3,4-dihydro-2H-thiochromen-4-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The InChIKey is GTVSMOIUBQENNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3OS/c23-14-8-10-15(11-9-14)26-19-6-3-5-17(19)21(25-26)22(27)24-18-12-13-28-20-7-2-1-4-16(18)20/h1-2,4,7-11,18H,3,5-6,12-13H2,(H,24,27).
What are the key properties of N-(3,4-dihydro-2H-thiochromen-4-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
N-(3,4-dihydro-2H-thiochromen-4-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-thiochromen-4-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 18231319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).