3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid

C16H17F2N3O3 — CID 119208028

IUPAC3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid
SMILESCCn1cc(C(=O)N(CCC(=O)O)Cc2ccc(F)c(F)c2)cn1
InChIInChI=1S/C16H17F2N3O3/c1-2-21-10-12(8-19-21)16(24)20(6-5-15(22)23)9-11-3-4-13(17)14(18)7-11/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,22,23)
InChIKeyXVBVNRMHMZBIHS-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.30
Rot. Bonds7

About 3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid

3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid (PubChem CID 119208028) has the molecular formula C16H17F2N3O3 and a molecular weight of 337.33 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid
PubChem CID119208028
Molecular FormulaC16H17F2N3O3
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Name3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid
SMILESCCn1cc(C(=O)N(CCC(=O)O)Cc2ccc(F)c(F)c2)cn1
InChIInChI=1S/C16H17F2N3O3/c1-2-21-10-12(8-19-21)16(24)20(6-5-15(22)23)9-11-3-4-13(17)14(18)7-11/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,22,23)
InChIKeyXVBVNRMHMZBIHS-UHFFFAOYSA-N
XLogP2.30
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid (CID 119208028) is 3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid is CCn1cc(C(=O)N(CCC(=O)O)Cc2ccc(F)c(F)c2)cn1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid?
The InChIKey is XVBVNRMHMZBIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O3/c1-2-21-10-12(8-19-21)16(24)20(6-5-15(22)23)9-11-3-4-13(17)14(18)7-11/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,22,23).
What are the key properties of 3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid?
3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid has a molecular weight of 337.33 g/mol, XLogP of 2.30, 7 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-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119208028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).