3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid

C15H16FN3O3 — CID 119169681

IUPAC3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid
SMILESCc1nn(C)cc1C(=O)NC(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C15H16FN3O3/c1-9-12(8-19(2)18-9)15(22)17-13(7-14(20)21)10-3-5-11(16)6-4-10/h3-6,8,13H,7H2,1-2H3,(H,17,22)(H,20,21)
InChIKeyVFMZTOFWKHYPFR-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.81
Rot. Bonds5

About 3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid

3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 119169681) has the molecular formula C15H16FN3O3 and a molecular weight of 305.31 g/mol. Its IUPAC name is 3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID119169681
Molecular FormulaC15H16FN3O3
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Name3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid
SMILESCc1nn(C)cc1C(=O)NC(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C15H16FN3O3/c1-9-12(8-19(2)18-9)15(22)17-13(7-14(20)21)10-3-5-11(16)6-4-10/h3-6,8,13H,7H2,1-2H3,(H,17,22)(H,20,21)
InChIKeyVFMZTOFWKHYPFR-UHFFFAOYSA-N
XLogP1.81
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid (CID 119169681) is 3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid is Cc1nn(C)cc1C(=O)NC(CC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is VFMZTOFWKHYPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3/c1-9-12(8-19(2)18-9)15(22)17-13(7-14(20)21)10-3-5-11(16)6-4-10/h3-6,8,13H,7H2,1-2H3,(H,17,22)(H,20,21).
What are the key properties of 3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid?
3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 305.31 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 119169681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).