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

C19H16N2O3 — CID 40529928

IUPAC3-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one
SMILESCOc1ccccc1[C@@H]1CC(c2cc3ccccc3oc2=O)=NN1
InChIInChI=1S/C19H16N2O3/c1-23-18-9-5-3-7-13(18)15-11-16(21-20-15)14-10-12-6-2-4-8-17(12)24-19(14)22/h2-10,15,20H,11H2,1H3/t15-/m0/s1
InChIKeyLQRRQOGFUQNNTI-HNNXBMFYSA-N
MW320.35 g/mol
LogP3.24
Rot. Bonds3

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

3-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one (PubChem CID 40529928) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one.

Molecular Properties

Compound Name3-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one
PubChem CID40529928
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name3-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one
SMILESCOc1ccccc1[C@@H]1CC(c2cc3ccccc3oc2=O)=NN1
InChIInChI=1S/C19H16N2O3/c1-23-18-9-5-3-7-13(18)15-11-16(21-20-15)14-10-12-6-2-4-8-17(12)24-19(14)22/h2-10,15,20H,11H2,1H3/t15-/m0/s1
InChIKeyLQRRQOGFUQNNTI-HNNXBMFYSA-N
XLogP3.24
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 91688788
(13S)-13-(2-methoxyphenyl)-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one
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Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one?
The IUPAC name of 3-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one (CID 40529928) is 3-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one.
What is the SMILES notation for 3-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one?
The canonical SMILES for 3-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one is COc1ccccc1[C@@H]1CC(c2cc3ccccc3oc2=O)=NN1.
What is the InChIKey of 3-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one?
The InChIKey is LQRRQOGFUQNNTI-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-23-18-9-5-3-7-13(18)15-11-16(21-20-15)14-10-12-6-2-4-8-17(12)24-19(14)22/h2-10,15,20H,11H2,1H3/t15-/m0/s1.
What are the key properties of 3-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one?
3-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one has a molecular weight of 320.35 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one is sourced from PubChem (CID 40529928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).