2-(4-fluorophenoxy)-3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]propanoic acid

C18H22FN3O4 — CID 120533493

IUPAC2-(4-fluorophenoxy)-3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]propanoic acid
SMILESCc1c(C(=O)NCC(Oc2ccc(F)cc2)C(=O)O)cnn1CC(C)C
InChIInChI=1S/C18H22FN3O4/c1-11(2)10-22-12(3)15(8-21-22)17(23)20-9-16(18(24)25)26-14-6-4-13(19)5-7-14/h4-8,11,16H,9-10H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyXDHCHZKIOMGSGD-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.25
Rot. Bonds8

About 2-(4-fluorophenoxy)-3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]propanoic acid

2-(4-fluorophenoxy)-3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]propanoic acid (PubChem CID 120533493) has the molecular formula C18H22FN3O4 and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]propanoic acid
PubChem CID120533493
Molecular FormulaC18H22FN3O4
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Name2-(4-fluorophenoxy)-3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]propanoic acid
SMILESCc1c(C(=O)NCC(Oc2ccc(F)cc2)C(=O)O)cnn1CC(C)C
InChIInChI=1S/C18H22FN3O4/c1-11(2)10-22-12(3)15(8-21-22)17(23)20-9-16(18(24)25)26-14-6-4-13(19)5-7-14/h4-8,11,16H,9-10H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyXDHCHZKIOMGSGD-UHFFFAOYSA-N
XLogP2.25
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(4-fluorophenoxy)-3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(2R)-2-(4-fluorophenoxy)-3-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]propanoic acid
CID 97337600
2-(4-fluorophenoxy)-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid
CID 120533474
4-amino-2-[[[5-(4-fluorophenoxy)-1-(2-methylpropyl)indazole-6-carbonyl]amino]methyl]butanoic acid
CID 174498817
5-amino-N-[(2S)-2-(4-fluorophenoxy)propyl]-1-methylpyrazole-4-carboxamide
CID 97306008
2-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-2-phenylacetic acid
CID 120518043
(2R)-2-methyl-3-[(5-methyl-1-propylpyrazole-4-carbonyl)amino]propanoic acid
CID 97283275
3-[(2-cyclopentylpyrazole-3-carbonyl)amino]-2-(4-fluorophenoxy)propanoic acid
CID 120533520
2-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid
CID 119252730
N'-[2-(4-fluorophenoxy)propanoyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carbohydrazide
CID 46584217
N-[[2-(1H-imidazol-2-yl)phenyl]methyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 126827385
2-methyl-4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 120526226
5-(4-fluorophenoxy)-1-(2-methylpropyl)-N-(2-pyrrolidin-1-ylethyl)indazole-6-carboxamide
CID 57484107

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 2-(4-fluorophenoxy)-3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]propanoic acid (CID 120533493) is 2-(4-fluorophenoxy)-3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-(4-fluorophenoxy)-3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-(4-fluorophenoxy)-3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]propanoic acid is Cc1c(C(=O)NCC(Oc2ccc(F)cc2)C(=O)O)cnn1CC(C)C.
What is the InChIKey of 2-(4-fluorophenoxy)-3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]propanoic acid?
The InChIKey is XDHCHZKIOMGSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4/c1-11(2)10-22-12(3)15(8-21-22)17(23)20-9-16(18(24)25)26-14-6-4-13(19)5-7-14/h4-8,11,16H,9-10H2,1-3H3,(H,20,23)(H,24,25).
What are the key properties of 2-(4-fluorophenoxy)-3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]propanoic acid?
2-(4-fluorophenoxy)-3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]propanoic acid has a molecular weight of 363.39 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 120533493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).