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

C21H22FN3O4 — CID 119221926

IUPAC5-[[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)c2cnn(-c3ccc(F)cc3)c2C(C)C)cc1C(=O)O
InChIInChI=1S/C21H22FN3O4/c1-12(2)19-18(10-23-25(19)15-7-5-14(22)6-8-15)20(26)24(4)11-16-9-17(21(27)28)13(3)29-16/h5-10,12H,11H2,1-4H3,(H,27,28)
InChIKeyBDBYGNOPRCHHKT-UHFFFAOYSA-N
MW399.42 g/mol
LogP4.01
Rot. Bonds6

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

5-[[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119221926) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is 5-[[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119221926
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name5-[[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)c2cnn(-c3ccc(F)cc3)c2C(C)C)cc1C(=O)O
InChIInChI=1S/C21H22FN3O4/c1-12(2)19-18(10-23-25(19)15-7-5-14(22)6-8-15)20(26)24(4)11-16-9-17(21(27)28)13(3)29-16/h5-10,12H,11H2,1-4H3,(H,27,28)
InChIKeyBDBYGNOPRCHHKT-UHFFFAOYSA-N
XLogP4.01
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid with MolForge

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Related Compounds

5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119221801
4-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]butanoic acid
CID 119172739
N-(3-amino-4-methylpentyl)-1-(4-fluorophenyl)-N-methyl-5-propan-2-ylpyrazole-4-carboxamide;hydrochloride
CID 119659165
5-[[2-(4-fluorophenoxy)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119221714
5-[[3-(4-fluorophenyl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222140
2-methyl-5-[[methyl-(2-methylbenzoyl)amino]methyl]furan-3-carboxylic acid
CID 119222158
5-[[2,3-dimethylbutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222286
5-[[2-(3-fluorophenyl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222703
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
5-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119942685
2-methyl-5-[[methyl-(1-methyl-2-oxopyridine-3-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 120522914

Frequently Asked Questions

What is the IUPAC name of 5-[[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 119221926) is 5-[[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN(C)C(=O)c2cnn(-c3ccc(F)cc3)c2C(C)C)cc1C(=O)O.
What is the InChIKey of 5-[[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is BDBYGNOPRCHHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-12(2)19-18(10-23-25(19)15-7-5-14(22)6-8-15)20(26)24(4)11-16-9-17(21(27)28)13(3)29-16/h5-10,12H,11H2,1-4H3,(H,27,28).
What are the key properties of 5-[[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 399.42 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119221926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).