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

C26H33FN4O3 — CID 42844963

IUPAC1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone
SMILESCOc1ccc(C2CC(c3ccc(F)cc3)=NN2C(=O)CN(C)C2CCN(C)CC2)c(OC)c1
InChIInChI=1S/C26H33FN4O3/c1-29-13-11-20(12-14-29)30(2)17-26(32)31-24(22-10-9-21(33-3)15-25(22)34-4)16-23(28-31)18-5-7-19(27)8-6-18/h5-10,15,20,24H,11-14,16-17H2,1-4H3
InChIKeyAXQGGEUEAFQARC-UHFFFAOYSA-N
MW468.57 g/mol
LogP3.55
Rot. Bonds7

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

1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone (PubChem CID 42844963) has the molecular formula C26H33FN4O3 and a molecular weight of 468.57 g/mol. Its IUPAC name is 1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone.

Molecular Properties

Compound Name1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone
PubChem CID42844963
Molecular FormulaC26H33FN4O3
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC Name1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone
SMILESCOc1ccc(C2CC(c3ccc(F)cc3)=NN2C(=O)CN(C)C2CCN(C)CC2)c(OC)c1
InChIInChI=1S/C26H33FN4O3/c1-29-13-11-20(12-14-29)30(2)17-26(32)31-24(22-10-9-21(33-3)15-25(22)34-4)16-23(28-31)18-5-7-19(27)8-6-18/h5-10,15,20,24H,11-14,16-17H2,1-4H3
InChIKeyAXQGGEUEAFQARC-UHFFFAOYSA-N
XLogP3.55
TPSA57.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone
CID 42844971
1-[5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone
CID 46154155
2-(4-acetylpiperazin-1-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46030961
2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228774
1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 46030500
1-[(3R)-5-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 7126124
2-[benzyl(methyl)amino]-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228275
2-[benzyl(methyl)amino]-1-[3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46030719
1-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[cyclohexyl(methyl)amino]ethanone
CID 42844553
N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylacetamide
CID 93130580
5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 98723106
1-[3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
CID 42844965

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone?
The IUPAC name of 1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone (CID 42844963) is 1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone.
What is the SMILES notation for 1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone?
The canonical SMILES for 1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone is COc1ccc(C2CC(c3ccc(F)cc3)=NN2C(=O)CN(C)C2CCN(C)CC2)c(OC)c1.
What is the InChIKey of 1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone?
The InChIKey is AXQGGEUEAFQARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O3/c1-29-13-11-20(12-14-29)30(2)17-26(32)31-24(22-10-9-21(33-3)15-25(22)34-4)16-23(28-31)18-5-7-19(27)8-6-18/h5-10,15,20,24H,11-14,16-17H2,1-4H3.
What are the key properties of 1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone?
1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone has a molecular weight of 468.57 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone is sourced from PubChem (CID 42844963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).