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2-methyl-2-[4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pyrazol-1-yl]propanoic acid

C17H18F3N3O3 — CID 120697314

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-methyl-2-[4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)c2ccc(CCC(F)(F)F)cc2)cn1
InChIInChI=1S/C17H18F3N3O3/c1-16(2,15(25)26)23-10-13(9-21-23)22-14(24)12-5-3-11(4-6-12)7-8-17(18,19)20/h3-6,9-10H,7-8H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyWQQMPEPRDAFZAJ-UHFFFAOYSA-N
MW369.34 g/mol
LogP3.45
Rot. Bonds6

About 2-methyl-2-[4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pyrazol-1-yl]propanoic acid

2-methyl-2-[4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pyrazol-1-yl]propanoic acid (PubChem CID 120697314) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is 2-methyl-2-[4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pyrazol-1-yl]propanoic acid
PubChem CID120697314
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Name2-methyl-2-[4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)c2ccc(CCC(F)(F)F)cc2)cn1
InChIInChI=1S/C17H18F3N3O3/c1-16(2,15(25)26)23-10-13(9-21-23)22-14(24)12-5-3-11(4-6-12)7-8-17(18,19)20/h3-6,9-10H,7-8H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyWQQMPEPRDAFZAJ-UHFFFAOYSA-N
XLogP3.45
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pyrazol-1-yl]propanoic acid (CID 120697314) is 2-methyl-2-[4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pyrazol-1-yl]propanoic acid is CC(C)(C(=O)O)n1cc(NC(=O)c2ccc(CCC(F)(F)F)cc2)cn1.
What is the InChIKey of 2-methyl-2-[4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pyrazol-1-yl]propanoic acid?
The InChIKey is WQQMPEPRDAFZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c1-16(2,15(25)26)23-10-13(9-21-23)22-14(24)12-5-3-11(4-6-12)7-8-17(18,19)20/h3-6,9-10H,7-8H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 2-methyl-2-[4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pyrazol-1-yl]propanoic acid?
2-methyl-2-[4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pyrazol-1-yl]propanoic acid has a molecular weight of 369.34 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 120697314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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