5-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid

C16H21N3O4 — CID 119221969

IUPAC5-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCCn1nc(C)c(C(=O)N(C)Cc2cc(C(=O)O)c(C)o2)c1C
InChIInChI=1S/C16H21N3O4/c1-6-19-10(3)14(9(2)17-19)15(20)18(5)8-12-7-13(16(21)22)11(4)23-12/h7H,6,8H2,1-5H3,(H,21,22)
InChIKeyORDSVKSHPFECME-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.39
Rot. Bonds5

About 5-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119221969) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 5-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119221969
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name5-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCCn1nc(C)c(C(=O)N(C)Cc2cc(C(=O)O)c(C)o2)c1C
InChIInChI=1S/C16H21N3O4/c1-6-19-10(3)14(9(2)17-19)15(20)18(5)8-12-7-13(16(21)22)11(4)23-12/h7H,6,8H2,1-5H3,(H,21,22)
InChIKeyORDSVKSHPFECME-UHFFFAOYSA-N
XLogP2.39
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 34484085
2-methyl-5-[[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]methyl]furan-3-carboxylic acid
CID 119222115
5-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119942685
2-methyl-5-[[methyl-(2-methylbenzoyl)amino]methyl]furan-3-carboxylic acid
CID 119222158
2-methyl-5-[[methyl-(6-methylpyridine-2-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 119221765
2-methyl-5-[[methyl-(3-methylpyridine-2-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 120522958
5-[[(4-ethoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222002
5-[[[2-(butanoylamino)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222497
5-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 120522862
2-methyl-5-[[methyl-(1-methyl-2-oxopyridine-3-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 120522914
5-[[(5-cyclopropyl-1H-pyrazole-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222313
5-[[(2-methoxyacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222157

Frequently Asked Questions

What is the IUPAC name of 5-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 119221969) is 5-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid is CCn1nc(C)c(C(=O)N(C)Cc2cc(C(=O)O)c(C)o2)c1C.
What is the InChIKey of 5-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is ORDSVKSHPFECME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-6-19-10(3)14(9(2)17-19)15(20)18(5)8-12-7-13(16(21)22)11(4)23-12/h7H,6,8H2,1-5H3,(H,21,22).
What are the key properties of 5-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119221969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).