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

C20H20FN3O4 — CID 119221801

IUPAC5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCCc1c(C(=O)N(C)Cc2cc(C(=O)O)c(C)o2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O4/c1-4-18-17(10-22-24(18)14-7-5-13(21)6-8-14)19(25)23(3)11-15-9-16(20(26)27)12(2)28-15/h5-10H,4,11H2,1-3H3,(H,26,27)
InChIKeyLCTBIJINYXDPTN-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.45
Rot. Bonds6

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

5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119221801) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is 5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119221801
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Name5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCCc1c(C(=O)N(C)Cc2cc(C(=O)O)c(C)o2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O4/c1-4-18-17(10-22-24(18)14-7-5-13(21)6-8-14)19(25)23(3)11-15-9-16(20(26)27)12(2)28-15/h5-10H,4,11H2,1-3H3,(H,26,27)
InChIKeyLCTBIJINYXDPTN-UHFFFAOYSA-N
XLogP3.45
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119221926
5-[[3-(4-fluorophenyl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222140
5-[[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222562
2-methyl-5-[[methyl-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]methyl]furan-3-carboxylic acid
CID 119222801
3-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]propanoic acid
CID 119176883
5-[[2-(4-fluorophenoxy)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119221714
5-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119942685
5-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119221969
2-methyl-5-[[methyl-(1-methyl-2-oxopyridine-3-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 120522914
2-methyl-5-[[methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]furan-3-carboxylic acid
CID 75383714
2-methyl-5-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]furan-3-carboxylic acid
CID 119222034
2-methyl-5-[[methyl-[2-(2-methylphenyl)acetyl]amino]methyl]furan-3-carboxylic acid
CID 119222717

Frequently Asked Questions

What is the IUPAC name of 5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 119221801) is 5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is CCc1c(C(=O)N(C)Cc2cc(C(=O)O)c(C)o2)cnn1-c1ccc(F)cc1.
What is the InChIKey of 5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is LCTBIJINYXDPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-4-18-17(10-22-24(18)14-7-5-13(21)6-8-14)19(25)23(3)11-15-9-16(20(26)27)12(2)28-15/h5-10H,4,11H2,1-3H3,(H,26,27).
What are the key properties of 5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 385.40 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119221801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).