3-(4-chloro-3-fluorophenyl)-3-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]propanoic acid

C19H23ClFN3O3 — CID 120531613

IUPAC3-(4-chloro-3-fluorophenyl)-3-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]propanoic acid
SMILESCCC(CC)n1nc(C(=O)NC(CC(=O)O)c2ccc(Cl)c(F)c2)cc1C
InChIInChI=1S/C19H23ClFN3O3/c1-4-13(5-2)24-11(3)8-17(23-24)19(27)22-16(10-18(25)26)12-6-7-14(20)15(21)9-12/h6-9,13,16H,4-5,10H2,1-3H3,(H,22,27)(H,25,26)
InChIKeyORPFQQLUQKYJEF-UHFFFAOYSA-N
MW395.86 g/mol
LogP4.29
Rot. Bonds8

About 3-(4-chloro-3-fluorophenyl)-3-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]propanoic acid

3-(4-chloro-3-fluorophenyl)-3-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]propanoic acid (PubChem CID 120531613) has the molecular formula C19H23ClFN3O3 and a molecular weight of 395.86 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-3-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-3-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]propanoic acid
PubChem CID120531613
Molecular FormulaC19H23ClFN3O3
Molecular Weight395.86 g/mol
Exact Mass395.14
IUPAC Name3-(4-chloro-3-fluorophenyl)-3-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]propanoic acid
SMILESCCC(CC)n1nc(C(=O)NC(CC(=O)O)c2ccc(Cl)c(F)c2)cc1C
InChIInChI=1S/C19H23ClFN3O3/c1-4-13(5-2)24-11(3)8-17(23-24)19(27)22-16(10-18(25)26)12-6-7-14(20)15(21)9-12/h6-9,13,16H,4-5,10H2,1-3H3,(H,22,27)(H,25,26)
InChIKeyORPFQQLUQKYJEF-UHFFFAOYSA-N
XLogP4.29
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(4-chloro-3-fluorophenyl)-3-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

(3S)-3-(4-chlorophenyl)-3-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]propanoic acid
CID 120531564
2-(4-chloro-3-fluorophenyl)-2-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]acetic acid
CID 120533542
(3R)-3-(4-chloro-3-fluorophenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 99781236
(3R)-3-(4-chloro-3-fluorophenyl)-3-(furan-3-carbonylamino)propanoic acid
CID 97337496
(3R)-3-(4-chloro-3-fluorophenyl)-3-(pyridine-3-carbonylamino)propanoic acid
CID 97259466
[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]carbamic acid
CID 138733242
3-(4-chloro-3-fluorophenyl)-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid
CID 120531611
1,5-dimethyl-N-[1-(4-methylphenyl)propyl]pyrazole-3-carboxamide
CID 19279641
3-(4-chloro-3-fluorophenyl)-3-(4-propan-2-yloxybutanoylamino)propanoic acid
CID 120688583
4-acetyl-N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]benzamide
CID 99699618
2-[[4-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]benzoyl]amino]acetic acid
CID 120522620
3-(4-chloro-3-fluorophenyl)-3-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
CID 75446014

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-3-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-3-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]propanoic acid (CID 120531613) is 3-(4-chloro-3-fluorophenyl)-3-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-3-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-3-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]propanoic acid is CCC(CC)n1nc(C(=O)NC(CC(=O)O)c2ccc(Cl)c(F)c2)cc1C.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-3-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]propanoic acid?
The InChIKey is ORPFQQLUQKYJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN3O3/c1-4-13(5-2)24-11(3)8-17(23-24)19(27)22-16(10-18(25)26)12-6-7-14(20)15(21)9-12/h6-9,13,16H,4-5,10H2,1-3H3,(H,22,27)(H,25,26).
What are the key properties of 3-(4-chloro-3-fluorophenyl)-3-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]propanoic acid?
3-(4-chloro-3-fluorophenyl)-3-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]propanoic acid has a molecular weight of 395.86 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-3-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 120531613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).