2-(tert-butylamino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C20H25N3O3 — CID 39894420

IUPAC2-(tert-butylamino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(=O)CNC(C)(C)C)[C@@H](c3ccco3)C2)cc1
InChIInChI=1S/C20H25N3O3/c1-20(2,3)21-13-19(24)23-17(18-6-5-11-26-18)12-16(22-23)14-7-9-15(25-4)10-8-14/h5-11,17,21H,12-13H2,1-4H3/t17-/m1/s1
InChIKeyKKYIUCCWYNVPSY-QGZVFWFLSA-N
MW355.44 g/mol
LogP3.35
Rot. Bonds5

About 2-(tert-butylamino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-(tert-butylamino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 39894420) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(tert-butylamino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID39894420
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name2-(tert-butylamino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(=O)CNC(C)(C)C)[C@@H](c3ccco3)C2)cc1
InChIInChI=1S/C20H25N3O3/c1-20(2,3)21-13-19(24)23-17(18-6-5-11-26-18)12-16(22-23)14-7-9-15(25-4)10-8-14/h5-11,17,21H,12-13H2,1-4H3/t17-/m1/s1
InChIKeyKKYIUCCWYNVPSY-QGZVFWFLSA-N
XLogP3.35
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methoxyphenoxy)ethanone
CID 7865713
2-[[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]benzamide
CID 46700578
4-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6949623
N-tert-butyl-2-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide
CID 30728863
N-tert-butyl-2-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide
CID 51619697
2-(5-fluoro-2-methylanilino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 9099787
1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 8896354
1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-hydroxyphenyl)sulfanylethanone
CID 166181130
1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone
CID 8894481
2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7553921
2-(4-acetylphenoxy)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7763879
1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone
CID 8896353

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(tert-butylamino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 39894420) is 2-(tert-butylamino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(tert-butylamino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(tert-butylamino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(=O)CNC(C)(C)C)[C@@H](c3ccco3)C2)cc1.
What is the InChIKey of 2-(tert-butylamino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is KKYIUCCWYNVPSY-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-20(2,3)21-13-19(24)23-17(18-6-5-11-26-18)12-16(22-23)14-7-9-15(25-4)10-8-14/h5-11,17,21H,12-13H2,1-4H3/t17-/m1/s1.
What are the key properties of 2-(tert-butylamino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(tert-butylamino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 355.44 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 39894420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).