4,4-difluoro-4-(1-phenylpyrazol-4-yl)butanoic acid

C13H12F2N2O2 — CID 43322522

IUPAC4,4-difluoro-4-(1-phenylpyrazol-4-yl)butanoic acid
SMILESO=C(O)CCC(F)(F)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H12F2N2O2/c14-13(15,7-6-12(18)19)10-8-16-17(9-10)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,18,19)
InChIKeyYDIUHQJDTKNSRS-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.83
Rot. Bonds5

About 4,4-difluoro-4-(1-phenylpyrazol-4-yl)butanoic acid

4,4-difluoro-4-(1-phenylpyrazol-4-yl)butanoic acid (PubChem CID 43322522) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is 4,4-difluoro-4-(1-phenylpyrazol-4-yl)butanoic acid.

Molecular Properties

Compound Name4,4-difluoro-4-(1-phenylpyrazol-4-yl)butanoic acid
PubChem CID43322522
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name4,4-difluoro-4-(1-phenylpyrazol-4-yl)butanoic acid
SMILESO=C(O)CCC(F)(F)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H12F2N2O2/c14-13(15,7-6-12(18)19)10-8-16-17(9-10)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,18,19)
InChIKeyYDIUHQJDTKNSRS-UHFFFAOYSA-N
XLogP2.83
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid
CID 43322472
3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid
CID 43332175
2-(1-phenylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
CID 60998462
2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 14590777
2,2,3,3-tetrafluoro-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 114032783
4-amino-5-(1-phenylpyrazol-4-yl)pentanoic acid
CID 62961516
1-(1-phenylpyrazol-4-yl)butan-1-one
CID 43161927
2-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide
CID 175751868
2,2-difluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 62398863
2-(1-phenylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 60998789
(1-phenylpyrazol-4-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 10757758
3-[methyl-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]carbamoyl]amino]propanoic acid
CID 122087391

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-4-(1-phenylpyrazol-4-yl)butanoic acid?
The IUPAC name of 4,4-difluoro-4-(1-phenylpyrazol-4-yl)butanoic acid (CID 43322522) is 4,4-difluoro-4-(1-phenylpyrazol-4-yl)butanoic acid.
What is the SMILES notation for 4,4-difluoro-4-(1-phenylpyrazol-4-yl)butanoic acid?
The canonical SMILES for 4,4-difluoro-4-(1-phenylpyrazol-4-yl)butanoic acid is O=C(O)CCC(F)(F)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 4,4-difluoro-4-(1-phenylpyrazol-4-yl)butanoic acid?
The InChIKey is YDIUHQJDTKNSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c14-13(15,7-6-12(18)19)10-8-16-17(9-10)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,18,19).
What are the key properties of 4,4-difluoro-4-(1-phenylpyrazol-4-yl)butanoic acid?
4,4-difluoro-4-(1-phenylpyrazol-4-yl)butanoic acid has a molecular weight of 266.25 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-4-(1-phenylpyrazol-4-yl)butanoic acid is sourced from PubChem (CID 43322522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).