6-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one

C21H18ClFN2O3 — CID 135649256

About 6-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one

6-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one (PubChem CID 135649256) has the molecular formula C21H18ClFN2O3 and a molecular weight of 400.84 g/mol. Its IUPAC name is 6-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one.

Molecular Properties

• Compound Name: 6-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one
• PubChem CID: 135649256
• Molecular Formula: C21H18ClFN2O3
• Molecular Weight: 400.84 g/mol
• Exact Mass: 400.10
• IUPAC Name: 6-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one
• SMILES: Cc1cc2oc(=O)c(C)c(C)c2c(O)c1C1=NNC(c2c(F)cccc2Cl)C1
• InChI: InChI=1S/C21H18ClFN2O3/c1-9-7-16-18(10(2)11(3)21(27)28-16)20(26)17(9)14-8-15(25-24-14)19-12(22)5-4-6-13(19)23/h4-7,15,25-26H,8H2,1-3H3
• InChIKey: GGHISRKTUXYPEV-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 74.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.84
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one?

The IUPAC name of 6-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one (CID 135649256) is 6-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one.

What is the SMILES notation for 6-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one?

The canonical SMILES for 6-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one is Cc1cc2oc(=O)c(C)c(C)c2c(O)c1C1=NNC(c2c(F)cccc2Cl)C1.

What is the InChIKey of 6-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one?

The InChIKey is GGHISRKTUXYPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O3/c1-9-7-16-18(10(2)11(3)21(27)28-16)20(26)17(9)14-8-15(25-24-14)19-12(22)5-4-6-13(19)23/h4-7,15,25-26H,8H2,1-3H3.

What are the key properties of 6-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one?

6-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one has a molecular weight of 400.84 g/mol, XLogP of 4.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one is sourced from PubChem (CID 135649256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).