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

C18H12ClFN2O3 — CID 164617503

IUPAC3-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C1=NNC(c2c(F)cccc2Cl)C1
InChIInChI=1S/C18H12ClFN2O3/c19-10-5-3-6-11(20)15(10)12-8-13(22-21-12)16-17(23)9-4-1-2-7-14(9)25-18(16)24/h1-7,12,21,23H,8H2
InChIKeyNSDQBRYCTRVDFD-UHFFFAOYSA-N
MW358.76 g/mol
LogP3.73
Rot. Bonds2

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

3-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxychromen-2-one (PubChem CID 164617503) has the molecular formula C18H12ClFN2O3 and a molecular weight of 358.76 g/mol. Its IUPAC name is 3-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxychromen-2-one
PubChem CID164617503
Molecular FormulaC18H12ClFN2O3
Molecular Weight358.76 g/mol
Exact Mass358.05
IUPAC Name3-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C1=NNC(c2c(F)cccc2Cl)C1
InChIInChI=1S/C18H12ClFN2O3/c19-10-5-3-6-11(20)15(10)12-8-13(22-21-12)16-17(23)9-4-1-2-7-14(9)25-18(16)24/h1-7,12,21,23H,8H2
InChIKeyNSDQBRYCTRVDFD-UHFFFAOYSA-N
XLogP3.73
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.76
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxychromen-2-one (CID 164617503) is 3-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxychromen-2-one is O=c1oc2ccccc2c(O)c1C1=NNC(c2c(F)cccc2Cl)C1.
What is the InChIKey of 3-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxychromen-2-one?
The InChIKey is NSDQBRYCTRVDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O3/c19-10-5-3-6-11(20)15(10)12-8-13(22-21-12)16-17(23)9-4-1-2-7-14(9)25-18(16)24/h1-7,12,21,23H,8H2.
What are the key properties of 3-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxychromen-2-one?
3-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxychromen-2-one has a molecular weight of 358.76 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxychromen-2-one is sourced from PubChem (CID 164617503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).