methyl 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]furan-2-carboxylate

C20H23N3O3 — CID 55462277

IUPACmethyl 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CN(C)Cc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C20H23N3O3/c1-14-18(15(2)23(21-14)17-8-6-5-7-9-17)13-22(3)12-16-10-11-26-19(16)20(24)25-4/h5-11H,12-13H2,1-4H3
InChIKeyXBQCGGPLYNOANS-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.50
Rot. Bonds6

About methyl 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]furan-2-carboxylate

methyl 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]furan-2-carboxylate (PubChem CID 55462277) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]furan-2-carboxylate
PubChem CID55462277
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Namemethyl 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CN(C)Cc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C20H23N3O3/c1-14-18(15(2)23(21-14)17-8-6-5-7-9-17)13-22(3)12-16-10-11-26-19(16)20(24)25-4/h5-11H,12-13H2,1-4H3
InChIKeyXBQCGGPLYNOANS-UHFFFAOYSA-N
XLogP3.50
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]furan-2-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzoate
CID 9436792
methyl 3-[[2-aminoethyl(methyl)amino]methyl]furan-2-carboxylate
CID 62688268
N-(2-benzylphenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide
CID 17413370
N-(2-acetylphenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide
CID 9436860
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-(ethylcarbamoyl)acetamide
CID 9436864
3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 39973520
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-1-(3-phenyl-1,2-oxazol-5-yl)methanamine
CID 34323364
N-(4-acetylphenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide
CID 9436790
N-(1-adamantyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide
CID 9436690
(2R)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid
CID 97065604
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3-dimethylthiourea
CID 9218554
N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-2-phenylacetamide
CID 9140605

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]furan-2-carboxylate (CID 55462277) is methyl 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]furan-2-carboxylate is COC(=O)c1occc1CN(C)Cc1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of methyl 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]furan-2-carboxylate?
The InChIKey is XBQCGGPLYNOANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-14-18(15(2)23(21-14)17-8-6-5-7-9-17)13-22(3)12-16-10-11-26-19(16)20(24)25-4/h5-11H,12-13H2,1-4H3.
What are the key properties of methyl 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]furan-2-carboxylate?
methyl 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]furan-2-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]furan-2-carboxylate is sourced from PubChem (CID 55462277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).