3-[(3,4-difluorophenyl)methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid

C19H23F2N3O3 — CID 119208001

IUPAC3-[(3,4-difluorophenyl)methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid
SMILESCc1nn(C)c(C)c1CCC(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C19H23F2N3O3/c1-12-15(13(2)23(3)22-12)5-7-18(25)24(9-8-19(26)27)11-14-4-6-16(20)17(21)10-14/h4,6,10H,5,7-9,11H2,1-3H3,(H,26,27)
InChIKeyGCOZBFCGXCQQEZ-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.75
Rot. Bonds8

About 3-[(3,4-difluorophenyl)methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid

3-[(3,4-difluorophenyl)methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid (PubChem CID 119208001) has the molecular formula C19H23F2N3O3 and a molecular weight of 379.41 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid
PubChem CID119208001
Molecular FormulaC19H23F2N3O3
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Name3-[(3,4-difluorophenyl)methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid
SMILESCc1nn(C)c(C)c1CCC(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C19H23F2N3O3/c1-12-15(13(2)23(3)22-12)5-7-18(25)24(9-8-19(26)27)11-14-4-6-16(20)17(21)10-14/h4,6,10H,5,7-9,11H2,1-3H3,(H,26,27)
InChIKeyGCOZBFCGXCQQEZ-UHFFFAOYSA-N
XLogP2.75
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3,4-difluorophenyl)methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid with MolForge

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 134009796
3-[(3,4-difluorophenyl)methyl-[3-(2,5-difluorophenyl)propanoyl]amino]propanoic acid
CID 119207846
3-[(3,4-difluorophenyl)methyl-(2-methylpyrazole-3-carbonyl)amino]propanoic acid
CID 119208062
3-[(3,4-difluorophenyl)methyl-(4-methylfuran-2-carbonyl)amino]propanoic acid
CID 138029039
N-(2-aminoethyl)-N-(2-phenylethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride
CID 120884813
3-[(3,4-difluorophenyl)methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119207845
3-[(3,4-difluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]propanoic acid
CID 119208086
3-[(3,4-difluorophenyl)methyl-(3-phenylmethoxypropanoyl)amino]propanoic acid
CID 119207861
3-[(3,4-difluorophenyl)methyl-[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid
CID 119208113
2-[2-methylpropyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid
CID 62032074
3-[(3,4-difluorophenyl)methyl-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid
CID 119208049
N-[(4-chlorophenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 41360467

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid (CID 119208001) is 3-[(3,4-difluorophenyl)methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid is Cc1nn(C)c(C)c1CCC(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid?
The InChIKey is GCOZBFCGXCQQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O3/c1-12-15(13(2)23(3)22-12)5-7-18(25)24(9-8-19(26)27)11-14-4-6-16(20)17(21)10-14/h4,6,10H,5,7-9,11H2,1-3H3,(H,26,27).
What are the key properties of 3-[(3,4-difluorophenyl)methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid?
3-[(3,4-difluorophenyl)methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid has a molecular weight of 379.41 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 119208001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).