3-[3-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one

C25H20N2O3 — CID 11646919

IUPAC3-[3-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one
SMILESCOc1ccc(C2CC(c3cc4ccccc4oc3=O)=NN2c2ccccc2)cc1
InChIInChI=1S/C25H20N2O3/c1-29-20-13-11-17(12-14-20)23-16-22(26-27(23)19-8-3-2-4-9-19)21-15-18-7-5-6-10-24(18)30-25(21)28/h2-15,23H,16H2,1H3
InChIKeyRTTTVZLZELEZEN-UHFFFAOYSA-N
MW396.45 g/mol
LogP5.16
Rot. Bonds4

About 3-[3-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one

3-[3-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one (PubChem CID 11646919) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one
PubChem CID11646919
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name3-[3-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one
SMILESCOc1ccc(C2CC(c3cc4ccccc4oc3=O)=NN2c2ccccc2)cc1
InChIInChI=1S/C25H20N2O3/c1-29-20-13-11-17(12-14-20)23-16-22(26-27(23)19-8-3-2-4-9-19)21-15-18-7-5-6-10-24(18)30-25(21)28/h2-15,23H,16H2,1H3
InChIKeyRTTTVZLZELEZEN-UHFFFAOYSA-N
XLogP5.16
TPSA55.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5-(4-Methoxy-phenyl)-3-phenyl-4,5-dihydro-pyrazol-1-YL)-benzoic acid
CID 5181298
4-[5-(4-Methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzaldehyde
CID 4609705
4-[3-(4-Methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzamide
CID 2952426
3-(1-acetyl-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl)-2H-chromen-2-one
CID 11717499
8-(2,3-Diphenyl-3,4-dihydropyrazol-5-yl)-7-methoxychromen-2-one
CID 118725769
7-Methoxy-8-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one
CID 118725770
7-Methoxy-8-[2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one
CID 118725771
3-[5-(4-ethoxy-3-methoxyphenyl)-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxy-2H-chromen-2-one
CID 135460517
N-ethyl-4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzamide
CID 164609673
[4-[3-(4-Methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 164610360
4-[5-(2-Hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164615381
4-[5-Tert-butyl-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164615472

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one?
The IUPAC name of 3-[3-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one (CID 11646919) is 3-[3-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one?
The canonical SMILES for 3-[3-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one is COc1ccc(C2CC(c3cc4ccccc4oc3=O)=NN2c2ccccc2)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one?
The InChIKey is RTTTVZLZELEZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3/c1-29-20-13-11-17(12-14-20)23-16-22(26-27(23)19-8-3-2-4-9-19)21-15-18-7-5-6-10-24(18)30-25(21)28/h2-15,23H,16H2,1H3.
What are the key properties of 3-[3-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one?
3-[3-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one has a molecular weight of 396.45 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one is sourced from PubChem (CID 11646919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).