N-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide

C28H28FN3O5 — CID 93132575

IUPACN-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide
SMILESCOc1ccc([C@H]2CC(c3ccc(OC)cc3OC)=NN2C(=O)CN(C)C(=O)c2ccccc2F)cc1
InChIInChI=1S/C28H28FN3O5/c1-31(28(34)21-7-5-6-8-23(21)29)17-27(33)32-25(18-9-11-19(35-2)12-10-18)16-24(30-32)22-14-13-20(36-3)15-26(22)37-4/h5-15,25H,16-17H2,1-4H3/t25-/m1/s1
InChIKeyLPJSNAZAVGDOSC-RUZDIDTESA-N
MW505.55 g/mol
LogP4.30
Rot. Bonds8

About N-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide

N-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide (PubChem CID 93132575) has the molecular formula C28H28FN3O5 and a molecular weight of 505.55 g/mol. Its IUPAC name is N-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide
PubChem CID93132575
Molecular FormulaC28H28FN3O5
Molecular Weight505.55 g/mol
Exact Mass505.20
IUPAC NameN-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide
SMILESCOc1ccc([C@H]2CC(c3ccc(OC)cc3OC)=NN2C(=O)CN(C)C(=O)c2ccccc2F)cc1
InChIInChI=1S/C28H28FN3O5/c1-31(28(34)21-7-5-6-8-23(21)29)17-27(33)32-25(18-9-11-19(35-2)12-10-18)16-24(30-32)22-14-13-20(36-3)15-26(22)37-4/h5-15,25H,16-17H2,1-4H3/t25-/m1/s1
InChIKeyLPJSNAZAVGDOSC-RUZDIDTESA-N
XLogP4.30
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 93132314
N-[2-[5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide
CID 83283422
N-[2-[5-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 51067823
2-fluoro-N-[2-[5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide
CID 83283430
N-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 93132713
1-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propylurea
CID 93132530
N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-methylbenzamide
CID 98409124
N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 93132604
1-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 42844561
1-[2-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea
CID 83283580
1-[5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 42844644
N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 98408713

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of N-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide (CID 93132575) is N-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for N-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide is COc1ccc([C@H]2CC(c3ccc(OC)cc3OC)=NN2C(=O)CN(C)C(=O)c2ccccc2F)cc1.
What is the InChIKey of N-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide?
The InChIKey is LPJSNAZAVGDOSC-RUZDIDTESA-N. The full InChI is InChI=1S/C28H28FN3O5/c1-31(28(34)21-7-5-6-8-23(21)29)17-27(33)32-25(18-9-11-19(35-2)12-10-18)16-24(30-32)22-14-13-20(36-3)15-26(22)37-4/h5-15,25H,16-17H2,1-4H3/t25-/m1/s1.
What are the key properties of N-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide?
N-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide has a molecular weight of 505.55 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 93132575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).