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

C22H18F2N2O3 — CID 135929775

IUPAC8-[(5R)-5-(2,5-difluorophenyl)-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](c2cc(F)ccc2F)C1)CCC3
InChIInChI=1S/C22H18F2N2O3/c1-10-7-18-20(12-3-2-4-13(12)22(28)29-18)21(27)19(10)17-9-16(25-26-17)14-8-11(23)5-6-15(14)24/h5-8,16,25,27H,2-4,9H2,1H3/t16-/m1/s1
InChIKeyOUUHXXCKTKXJJK-MRXNPFEDSA-N
MW396.39 g/mol
LogP4.01
Rot. Bonds2

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

8-[(5R)-5-(2,5-difluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 135929775) has the molecular formula C22H18F2N2O3 and a molecular weight of 396.39 g/mol. Its IUPAC name is 8-[(5R)-5-(2,5-difluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name8-[(5R)-5-(2,5-difluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID135929775
Molecular FormulaC22H18F2N2O3
Molecular Weight396.39 g/mol
Exact Mass396.13
IUPAC Name8-[(5R)-5-(2,5-difluorophenyl)-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](c2cc(F)ccc2F)C1)CCC3
InChIInChI=1S/C22H18F2N2O3/c1-10-7-18-20(12-3-2-4-13(12)22(28)29-18)21(27)19(10)17-9-16(25-26-17)14-8-11(23)5-6-15(14)24/h5-8,16,25,27H,2-4,9H2,1H3/t16-/m1/s1
InChIKeyOUUHXXCKTKXJJK-MRXNPFEDSA-N
XLogP4.01
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 54.01
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-[(5R)-5-(2,5-difluorophenyl)-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-[(5R)-5-(2,5-difluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 135929775) is 8-[(5R)-5-(2,5-difluorophenyl)-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-[(5R)-5-(2,5-difluorophenyl)-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-[(5R)-5-(2,5-difluorophenyl)-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](c2cc(F)ccc2F)C1)CCC3.
What is the InChIKey of 8-[(5R)-5-(2,5-difluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is OUUHXXCKTKXJJK-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H18F2N2O3/c1-10-7-18-20(12-3-2-4-13(12)22(28)29-18)21(27)19(10)17-9-16(25-26-17)14-8-11(23)5-6-15(14)24/h5-8,16,25,27H,2-4,9H2,1H3/t16-/m1/s1.
What are the key properties of 8-[(5R)-5-(2,5-difluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
8-[(5R)-5-(2,5-difluorophenyl)-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 396.39 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5R)-5-(2,5-difluorophenyl)-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 135929775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).