8-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

C22H19ClN2O3 — CID 135952399

IUPAC8-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCc1cc2oc(=O)c3c(c2c(O)c1C1=NN[C@H](c2ccc(Cl)cc2)C1)CCC3
InChIInChI=1S/C22H19ClN2O3/c1-11-9-18-20(14-3-2-4-15(14)22(27)28-18)21(26)19(11)17-10-16(24-25-17)12-5-7-13(23)8-6-12/h5-9,16,24,26H,2-4,10H2,1H3/t16-/m0/s1
InChIKeyLHAUFLMPFNUHLS-INIZCTEOSA-N
MW394.86 g/mol
LogP4.39
Rot. Bonds2

About 8-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

8-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 135952399) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is 8-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name8-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID135952399
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC Name8-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCc1cc2oc(=O)c3c(c2c(O)c1C1=NN[C@H](c2ccc(Cl)cc2)C1)CCC3
InChIInChI=1S/C22H19ClN2O3/c1-11-9-18-20(14-3-2-4-15(14)22(27)28-18)21(26)19(11)17-10-16(24-25-17)12-5-7-13(23)8-6-12/h5-9,16,24,26H,2-4,10H2,1H3/t16-/m0/s1
InChIKeyLHAUFLMPFNUHLS-INIZCTEOSA-N
XLogP4.39
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 8-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 135952399) is 8-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 8-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 8-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is Cc1cc2oc(=O)c3c(c2c(O)c1C1=NN[C@H](c2ccc(Cl)cc2)C1)CCC3.
What is the InChIKey of 8-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is LHAUFLMPFNUHLS-INIZCTEOSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c1-11-9-18-20(14-3-2-4-15(14)22(27)28-18)21(26)19(11)17-10-16(24-25-17)12-5-7-13(23)8-6-12/h5-9,16,24,26H,2-4,10H2,1H3/t16-/m0/s1.
What are the key properties of 8-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
8-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 394.86 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 135952399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).