1-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(propan-2-yl)amino]ethanone

C23H28FN3O3 — CID 42844561

IUPAC1-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(propan-2-yl)amino]ethanone
SMILESCOc1ccc(C2=NN(C(=O)CN(C)C(C)C)C(c3ccc(F)cc3)C2)c(OC)c1
InChIInChI=1S/C23H28FN3O3/c1-15(2)26(3)14-23(28)27-21(16-6-8-17(24)9-7-16)13-20(25-27)19-11-10-18(29-4)12-22(19)30-5/h6-12,15,21H,13-14H2,1-5H3
InChIKeyPIGHUCFNEAXIJF-UHFFFAOYSA-N
MW413.49 g/mol
LogP3.86
Rot. Bonds7

About 1-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(propan-2-yl)amino]ethanone

1-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(propan-2-yl)amino]ethanone (PubChem CID 42844561) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is 1-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(propan-2-yl)amino]ethanone.

Molecular Properties

Compound Name1-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(propan-2-yl)amino]ethanone
PubChem CID42844561
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Name1-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(propan-2-yl)amino]ethanone
SMILESCOc1ccc(C2=NN(C(=O)CN(C)C(C)C)C(c3ccc(F)cc3)C2)c(OC)c1
InChIInChI=1S/C23H28FN3O3/c1-15(2)26(3)14-23(28)27-21(16-6-8-17(24)9-7-16)13-20(25-27)19-11-10-18(29-4)12-22(19)30-5/h6-12,15,21H,13-14H2,1-5H3
InChIKeyPIGHUCFNEAXIJF-UHFFFAOYSA-N
XLogP3.86
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 42844644
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-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propylurea
CID 93132530
1-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 46029958
N-[2-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 83281429
1-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 46029963
N-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 93132395
N-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 93132575
1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea
CID 93132523
1-[(3S)-3-(4-bromophenyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(diethylamino)ethanone
CID 97310253
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-[5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide
CID 83283422

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(propan-2-yl)amino]ethanone?
The IUPAC name of 1-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(propan-2-yl)amino]ethanone (CID 42844561) is 1-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(propan-2-yl)amino]ethanone.
What is the SMILES notation for 1-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(propan-2-yl)amino]ethanone?
The canonical SMILES for 1-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(propan-2-yl)amino]ethanone is COc1ccc(C2=NN(C(=O)CN(C)C(C)C)C(c3ccc(F)cc3)C2)c(OC)c1.
What is the InChIKey of 1-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(propan-2-yl)amino]ethanone?
The InChIKey is PIGHUCFNEAXIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-15(2)26(3)14-23(28)27-21(16-6-8-17(24)9-7-16)13-20(25-27)19-11-10-18(29-4)12-22(19)30-5/h6-12,15,21H,13-14H2,1-5H3.
What are the key properties of 1-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(propan-2-yl)amino]ethanone?
1-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(propan-2-yl)amino]ethanone has a molecular weight of 413.49 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(propan-2-yl)amino]ethanone is sourced from PubChem (CID 42844561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).