3-[5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one

C18H14N2O3 — CID 4532763

IUPAC3-[5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1C1=NNC(c2ccccc2O)C1
InChIInChI=1S/C18H14N2O3/c21-16-7-3-2-6-12(16)14-10-15(20-19-14)13-9-11-5-1-4-8-17(11)23-18(13)22/h1-9,14,19,21H,10H2
InChIKeyOMUMOUHRFZPNJW-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.94
Rot. Bonds2

About 3-[5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one

3-[5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one (PubChem CID 4532763) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-[5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one.

Molecular Properties

Compound Name3-[5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one
PubChem CID4532763
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name3-[5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1C1=NNC(c2ccccc2O)C1
InChIInChI=1S/C18H14N2O3/c21-16-7-3-2-6-12(16)14-10-15(20-19-14)13-9-11-5-1-4-8-17(11)23-18(13)22/h1-9,14,19,21H,10H2
InChIKeyOMUMOUHRFZPNJW-UHFFFAOYSA-N
XLogP2.94
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one?
The IUPAC name of 3-[5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one (CID 4532763) is 3-[5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one.
What is the SMILES notation for 3-[5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one?
The canonical SMILES for 3-[5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one is O=c1oc2ccccc2cc1C1=NNC(c2ccccc2O)C1.
What is the InChIKey of 3-[5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one?
The InChIKey is OMUMOUHRFZPNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3/c21-16-7-3-2-6-12(16)14-10-15(20-19-14)13-9-11-5-1-4-8-17(11)23-18(13)22/h1-9,14,19,21H,10H2.
What are the key properties of 3-[5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one?
3-[5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one has a molecular weight of 306.32 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one is sourced from PubChem (CID 4532763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).