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

C20H16ClFN2O3 — CID 135649251

IUPAC6-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-4,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(C)c2c(O)c1C1=NNC(c2c(F)cccc2Cl)C1
InChIInChI=1S/C20H16ClFN2O3/c1-9-6-15-18(10(2)7-16(25)27-15)20(26)17(9)13-8-14(24-23-13)19-11(21)4-3-5-12(19)22/h3-7,14,24,26H,8H2,1-2H3
InChIKeyKEIVZUUKCZYFTK-UHFFFAOYSA-N
MW386.81 g/mol
LogP4.35
Rot. Bonds2

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

6-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-4,7-dimethylchromen-2-one (PubChem CID 135649251) has the molecular formula C20H16ClFN2O3 and a molecular weight of 386.81 g/mol. Its IUPAC name is 6-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-4,7-dimethylchromen-2-one.

Molecular Properties

Compound Name6-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-4,7-dimethylchromen-2-one
PubChem CID135649251
Molecular FormulaC20H16ClFN2O3
Molecular Weight386.81 g/mol
Exact Mass386.08
IUPAC Name6-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-4,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(C)c2c(O)c1C1=NNC(c2c(F)cccc2Cl)C1
InChIInChI=1S/C20H16ClFN2O3/c1-9-6-15-18(10(2)7-16(25)27-15)20(26)17(9)13-8-14(24-23-13)19-11(21)4-3-5-12(19)22/h3-7,14,24,26H,8H2,1-2H3
InChIKeyKEIVZUUKCZYFTK-UHFFFAOYSA-N
XLogP4.35
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 54.35
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 6-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-4,7-dimethylchromen-2-one?
The IUPAC name of 6-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-4,7-dimethylchromen-2-one (CID 135649251) is 6-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-4,7-dimethylchromen-2-one.
What is the SMILES notation for 6-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-4,7-dimethylchromen-2-one?
The canonical SMILES for 6-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-4,7-dimethylchromen-2-one is Cc1cc2oc(=O)cc(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-4,7-dimethylchromen-2-one?
The InChIKey is KEIVZUUKCZYFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O3/c1-9-6-15-18(10(2)7-16(25)27-15)20(26)17(9)13-8-14(24-23-13)19-11(21)4-3-5-12(19)22/h3-7,14,24,26H,8H2,1-2H3.
What are the key properties of 6-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-4,7-dimethylchromen-2-one?
6-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-4,7-dimethylchromen-2-one has a molecular weight of 386.81 g/mol, XLogP of 4.35, 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-4,7-dimethylchromen-2-one is sourced from PubChem (CID 135649251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).