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

C28H28FN3O5 — CID 51068254

IUPACN-[2-[3-(2,5-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-methylbenzamide
SMILESCOc1cccc(C2=NN(C(=O)CN(C)C(=O)c3cccc(F)c3)C(c3cc(OC)ccc3OC)C2)c1
InChIInChI=1S/C28H28FN3O5/c1-31(28(34)19-8-5-9-20(29)13-19)17-27(33)32-25(23-15-22(36-3)11-12-26(23)37-4)16-24(30-32)18-7-6-10-21(14-18)35-2/h5-15,25H,16-17H2,1-4H3
InChIKeyCFKUIKMZZAXJRW-UHFFFAOYSA-N
MW505.55 g/mol
LogP4.30
Rot. Bonds8

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

N-[2-[3-(2,5-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-methylbenzamide (PubChem CID 51068254) has the molecular formula C28H28FN3O5 and a molecular weight of 505.55 g/mol. Its IUPAC name is N-[2-[3-(2,5-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-[3-(2,5-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-methylbenzamide
PubChem CID51068254
Molecular FormulaC28H28FN3O5
Molecular Weight505.55 g/mol
Exact Mass505.20
IUPAC NameN-[2-[3-(2,5-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-methylbenzamide
SMILESCOc1cccc(C2=NN(C(=O)CN(C)C(=O)c3cccc(F)c3)C(c3cc(OC)ccc3OC)C2)c1
InChIInChI=1S/C28H28FN3O5/c1-31(28(34)19-8-5-9-20(29)13-19)17-27(33)32-25(23-15-22(36-3)11-12-26(23)37-4)16-24(30-32)18-7-6-10-21(14-18)35-2/h5-15,25H,16-17H2,1-4H3
InChIKeyCFKUIKMZZAXJRW-UHFFFAOYSA-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)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-methylbenzamide
CID 98409124
N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylacetamide
CID 93130580
3-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide
CID 93130916
N-[2-[3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 51067717
1-[2-[(3S)-3-(2-methoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propylurea
CID 93134047
N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 98408192
N-[2-[(3R)-3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 93133585
N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 93134209
1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea
CID 93134075
N-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-methylbenzamide
CID 51067685
3-tert-butyl-1-[2-[3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methylurea
CID 42817596
3-fluoro-N-(2-methoxyethyl)-N-[2-[(3S)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93133330

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2,5-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-methylbenzamide?
The IUPAC name of N-[2-[3-(2,5-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-methylbenzamide (CID 51068254) is N-[2-[3-(2,5-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[2-[3-(2,5-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-methylbenzamide?
The canonical SMILES for N-[2-[3-(2,5-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-methylbenzamide is COc1cccc(C2=NN(C(=O)CN(C)C(=O)c3cccc(F)c3)C(c3cc(OC)ccc3OC)C2)c1.
What is the InChIKey of N-[2-[3-(2,5-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-methylbenzamide?
The InChIKey is CFKUIKMZZAXJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O5/c1-31(28(34)19-8-5-9-20(29)13-19)17-27(33)32-25(23-15-22(36-3)11-12-26(23)37-4)16-24(30-32)18-7-6-10-21(14-18)35-2/h5-15,25H,16-17H2,1-4H3.
What are the key properties of N-[2-[3-(2,5-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-methylbenzamide?
N-[2-[3-(2,5-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-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-[3-(2,5-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-methylbenzamide is sourced from PubChem (CID 51068254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).