1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(3-methoxyphenyl)methyl-methylamino]ethanone

C25H27N3O3 — CID 8780602

IUPAC1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(3-methoxyphenyl)methyl-methylamino]ethanone
SMILESCOc1cccc(CN(C)CC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)c1
InChIInChI=1S/C25H27N3O3/c1-18-9-11-20(12-10-18)22-15-23(24-8-5-13-31-24)28(26-22)25(29)17-27(2)16-19-6-4-7-21(14-19)30-3/h4-14,23H,15-17H2,1-3H3/t23-/m0/s1
InChIKeyRMXQTRNECDVYRM-QHCPKHFHSA-N
MW417.51 g/mol
LogP4.41
Rot. Bonds7

About 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(3-methoxyphenyl)methyl-methylamino]ethanone

1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(3-methoxyphenyl)methyl-methylamino]ethanone (PubChem CID 8780602) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(3-methoxyphenyl)methyl-methylamino]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(3-methoxyphenyl)methyl-methylamino]ethanone
PubChem CID8780602
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(3-methoxyphenyl)methyl-methylamino]ethanone
SMILESCOc1cccc(CN(C)CC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)c1
InChIInChI=1S/C25H27N3O3/c1-18-9-11-20(12-10-18)22-15-23(24-8-5-13-31-24)28(26-22)25(29)17-27(2)16-19-6-4-7-21(14-19)30-3/h4-14,23H,15-17H2,1-3H3/t23-/m0/s1
InChIKeyRMXQTRNECDVYRM-QHCPKHFHSA-N
XLogP4.41
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-fluorophenyl)methyl-methylamino]-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 8908947
2-[benzyl(methyl)amino]-1-[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46031640
2-(3-ethylphenoxy)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7917204
3-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide
CID 93130916
2-[[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]-N-propan-2-ylacetamide
CID 9050024
[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 16523593
1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone
CID 8965838
1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 8896354
[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylbenzoate
CID 7696350
1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methoxyphenoxy)ethanone
CID 7865713
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(1-thiophen-2-ylethyl)amino]ethanone
CID 18124904
2-(3-chlorophenoxy)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7818938

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(3-methoxyphenyl)methyl-methylamino]ethanone?
The IUPAC name of 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(3-methoxyphenyl)methyl-methylamino]ethanone (CID 8780602) is 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(3-methoxyphenyl)methyl-methylamino]ethanone.
What is the SMILES notation for 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(3-methoxyphenyl)methyl-methylamino]ethanone?
The canonical SMILES for 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(3-methoxyphenyl)methyl-methylamino]ethanone is COc1cccc(CN(C)CC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)c1.
What is the InChIKey of 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(3-methoxyphenyl)methyl-methylamino]ethanone?
The InChIKey is RMXQTRNECDVYRM-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-18-9-11-20(12-10-18)22-15-23(24-8-5-13-31-24)28(26-22)25(29)17-27(2)16-19-6-4-7-21(14-19)30-3/h4-14,23H,15-17H2,1-3H3/t23-/m0/s1.
What are the key properties of 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(3-methoxyphenyl)methyl-methylamino]ethanone?
1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(3-methoxyphenyl)methyl-methylamino]ethanone has a molecular weight of 417.51 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(3-methoxyphenyl)methyl-methylamino]ethanone is sourced from PubChem (CID 8780602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).