ethyl (2R)-2-[(3-bromofuran-2-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate

C20H20BrN3O4 — CID 100640859

IUPACethyl (2R)-2-[(3-bromofuran-2-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
SMILESCCOC(=O)[C@H](NC(=O)c1occc1Br)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C20H20BrN3O4/c1-4-27-20(26)17(22-19(25)18-15(21)10-11-28-18)16-12(2)23-24(13(16)3)14-8-6-5-7-9-14/h5-11,17H,4H2,1-3H3,(H,22,25)/t17-/m1/s1
InChIKeyCWTDKHDNPDERJD-QGZVFWFLSA-N
MW446.30 g/mol
LogP3.88
Rot. Bonds6

About ethyl (2R)-2-[(3-bromofuran-2-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate

ethyl (2R)-2-[(3-bromofuran-2-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate (PubChem CID 100640859) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is ethyl (2R)-2-[(3-bromofuran-2-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl (2R)-2-[(3-bromofuran-2-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
PubChem CID100640859
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC Nameethyl (2R)-2-[(3-bromofuran-2-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
SMILESCCOC(=O)[C@H](NC(=O)c1occc1Br)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C20H20BrN3O4/c1-4-27-20(26)17(22-19(25)18-15(21)10-11-28-18)16-12(2)23-24(13(16)3)14-8-6-5-7-9-14/h5-11,17H,4H2,1-3H3,(H,22,25)/t17-/m1/s1
InChIKeyCWTDKHDNPDERJD-QGZVFWFLSA-N
XLogP3.88
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)furan-2-carboxamide
CID 99818350
ethyl (2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methoxybenzoyl)amino]acetate
CID 9194009
ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate
CID 62085446
ethyl (2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(2R,4R)-2-ethyloxane-4-carbonyl]amino]acetate
CID 100680123
ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 100665432
ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanoate
CID 171867474
ethyl (2R)-2-[(4-cyanobenzoyl)amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 25486704
ethyl 2-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]propanoate
CID 62085800
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 42945755
methyl 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]furan-2-carboxylate
CID 55462277
ethyl (2S)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]acetate
CID 99797815
3-(4-chlorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 101421740

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(3-bromofuran-2-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The IUPAC name of ethyl (2R)-2-[(3-bromofuran-2-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate (CID 100640859) is ethyl (2R)-2-[(3-bromofuran-2-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate.
What is the SMILES notation for ethyl (2R)-2-[(3-bromofuran-2-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The canonical SMILES for ethyl (2R)-2-[(3-bromofuran-2-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate is CCOC(=O)[C@H](NC(=O)c1occc1Br)c1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of ethyl (2R)-2-[(3-bromofuran-2-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The InChIKey is CWTDKHDNPDERJD-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20BrN3O4/c1-4-27-20(26)17(22-19(25)18-15(21)10-11-28-18)16-12(2)23-24(13(16)3)14-8-6-5-7-9-14/h5-11,17H,4H2,1-3H3,(H,22,25)/t17-/m1/s1.
What are the key properties of ethyl (2R)-2-[(3-bromofuran-2-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
ethyl (2R)-2-[(3-bromofuran-2-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate has a molecular weight of 446.30 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(3-bromofuran-2-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate is sourced from PubChem (CID 100640859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).