3-[(3,4-difluorophenyl)methyl-(2-methylpyrazole-3-carbonyl)amino]propanoic acid

C15H15F2N3O3 — CID 119208062

IUPAC3-[(3,4-difluorophenyl)methyl-(2-methylpyrazole-3-carbonyl)amino]propanoic acid
SMILESCn1nccc1C(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C15H15F2N3O3/c1-19-13(4-6-18-19)15(23)20(7-5-14(21)22)9-10-2-3-11(16)12(17)8-10/h2-4,6,8H,5,7,9H2,1H3,(H,21,22)
InChIKeyOPQYFVUVPRVEKY-UHFFFAOYSA-N
MW323.30 g/mol
LogP1.82
Rot. Bonds6

About 3-[(3,4-difluorophenyl)methyl-(2-methylpyrazole-3-carbonyl)amino]propanoic acid

3-[(3,4-difluorophenyl)methyl-(2-methylpyrazole-3-carbonyl)amino]propanoic acid (PubChem CID 119208062) has the molecular formula C15H15F2N3O3 and a molecular weight of 323.30 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl-(2-methylpyrazole-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl-(2-methylpyrazole-3-carbonyl)amino]propanoic acid
PubChem CID119208062
Molecular FormulaC15H15F2N3O3
Molecular Weight323.30 g/mol
Exact Mass323.11
IUPAC Name3-[(3,4-difluorophenyl)methyl-(2-methylpyrazole-3-carbonyl)amino]propanoic acid
SMILESCn1nccc1C(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C15H15F2N3O3/c1-19-13(4-6-18-19)15(23)20(7-5-14(21)22)9-10-2-3-11(16)12(17)8-10/h2-4,6,8H,5,7,9H2,1H3,(H,21,22)
InChIKeyOPQYFVUVPRVEKY-UHFFFAOYSA-N
XLogP1.82
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid
CID 119208028
3-[(3,4-difluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]propanoic acid
CID 119208086
3-[(3,4-difluorophenyl)methyl-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid
CID 119208049
3-[(3,4-difluorophenyl)methyl-(4-methylfuran-2-carbonyl)amino]propanoic acid
CID 138029039
N-(2-aminoethyl)-N-benzyl-2-methylpyrazole-3-carboxamide
CID 62920452
3-[(2-methylpyrazole-3-carbonyl)-propan-2-ylamino]propanoic acid
CID 54926839
3-[(3,4-difluorophenyl)methyl-[3-(dimethylcarbamoyl)benzoyl]amino]propanoic acid
CID 120520204
3-[(3,4-difluorophenyl)methyl-[5-(methoxymethyl)furan-2-carbonyl]amino]propanoic acid
CID 119208003
3-[(3,4-difluorophenyl)methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid
CID 119208001
3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 86779621
3-[(3,4-difluorophenyl)methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119207845
3-[(3,4-difluorophenyl)methyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoic acid
CID 124692965

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl-(2-methylpyrazole-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl-(2-methylpyrazole-3-carbonyl)amino]propanoic acid (CID 119208062) is 3-[(3,4-difluorophenyl)methyl-(2-methylpyrazole-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl-(2-methylpyrazole-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl-(2-methylpyrazole-3-carbonyl)amino]propanoic acid is Cn1nccc1C(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl-(2-methylpyrazole-3-carbonyl)amino]propanoic acid?
The InChIKey is OPQYFVUVPRVEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O3/c1-19-13(4-6-18-19)15(23)20(7-5-14(21)22)9-10-2-3-11(16)12(17)8-10/h2-4,6,8H,5,7,9H2,1H3,(H,21,22).
What are the key properties of 3-[(3,4-difluorophenyl)methyl-(2-methylpyrazole-3-carbonyl)amino]propanoic acid?
3-[(3,4-difluorophenyl)methyl-(2-methylpyrazole-3-carbonyl)amino]propanoic acid has a molecular weight of 323.30 g/mol, XLogP of 1.82, 6 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-(2-methylpyrazole-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119208062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).