2-[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]propanoic acid

C16H15F3N4O2 — CID 162485531

IUPAC2-[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2nn(C(C)C(F)(F)F)c(N)c2C#N)cc1
InChIInChI=1S/C16H15F3N4O2/c1-8(15(24)25)10-3-5-11(6-4-10)13-12(7-20)14(21)23(22-13)9(2)16(17,18)19/h3-6,8-9H,21H2,1-2H3,(H,24,25)
InChIKeyBGPKADXDFKYXKW-UHFFFAOYSA-N
MW352.32 g/mol
LogP3.32
Rot. Bonds4

About 2-[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]propanoic acid

2-[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]propanoic acid (PubChem CID 162485531) has the molecular formula C16H15F3N4O2 and a molecular weight of 352.32 g/mol. Its IUPAC name is 2-[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]propanoic acid
PubChem CID162485531
Molecular FormulaC16H15F3N4O2
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC Name2-[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2nn(C(C)C(F)(F)F)c(N)c2C#N)cc1
InChIInChI=1S/C16H15F3N4O2/c1-8(15(24)25)10-3-5-11(6-4-10)13-12(7-20)14(21)23(22-13)9(2)16(17,18)19/h3-6,8-9H,21H2,1-2H3,(H,24,25)
InChIKeyBGPKADXDFKYXKW-UHFFFAOYSA-N
XLogP3.32
TPSA104.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]propanoic acid (CID 162485531) is 2-[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(-c2nn(C(C)C(F)(F)F)c(N)c2C#N)cc1.
What is the InChIKey of 2-[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]propanoic acid?
The InChIKey is BGPKADXDFKYXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2/c1-8(15(24)25)10-3-5-11(6-4-10)13-12(7-20)14(21)23(22-13)9(2)16(17,18)19/h3-6,8-9H,21H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]propanoic acid?
2-[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]propanoic acid has a molecular weight of 352.32 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 162485531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).