2,2-difluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid

C12H10F2N2O3 — CID 62398863

IUPAC2,2-difluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid
SMILESO=C(O)C(F)(F)C(O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C12H10F2N2O3/c13-12(14,11(18)19)10(17)8-6-15-16(7-8)9-4-2-1-3-5-9/h1-7,10,17H,(H,18,19)
InChIKeyPVSKXSSXUMIQPQ-UHFFFAOYSA-N
MW268.22 g/mol
LogP1.63
Rot. Bonds4

About 2,2-difluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid

2,2-difluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid (PubChem CID 62398863) has the molecular formula C12H10F2N2O3 and a molecular weight of 268.22 g/mol. Its IUPAC name is 2,2-difluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid
PubChem CID62398863
Molecular FormulaC12H10F2N2O3
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name2,2-difluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid
SMILESO=C(O)C(F)(F)C(O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C12H10F2N2O3/c13-12(14,11(18)19)10(17)8-6-15-16(7-8)9-4-2-1-3-5-9/h1-7,10,17H,(H,18,19)
InChIKeyPVSKXSSXUMIQPQ-UHFFFAOYSA-N
XLogP1.63
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1-phenylpyrazol-4-yl)methanediol
CID 70397428
2-fluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 79367084
2,2,3,3-tetrafluoro-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 114032783
2-(1-phenylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
CID 60998462
2,2,3,3,3-pentafluoro-1-(1-phenylpyrazol-4-yl)propan-1-amine
CID 43248561
2-(1-phenylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 60998789
3-[4-(2-carboxy-2,2-difluoro-1-hydroxyethyl)phenyl]-2,2-difluoro-3-hydroxypropanoic acid
CID 11709619
3,3,3-trifluoro-2-(1-phenylpyrazol-4-yl)propan-1-amine
CID 82534378
(Z)-3-fluoro-3-(1-phenylpyrazol-4-yl)prop-1-en-1-ol
CID 174462820
ethyl 2-fluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoate
CID 79367477
1-(1-phenylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 103210161
2-(3-hydroxybutan-2-yloxy)-2-(1-phenylpyrazol-4-yl)acetic acid
CID 103377817

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid?
The IUPAC name of 2,2-difluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid (CID 62398863) is 2,2-difluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid?
The canonical SMILES for 2,2-difluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid is O=C(O)C(F)(F)C(O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 2,2-difluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid?
The InChIKey is PVSKXSSXUMIQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O3/c13-12(14,11(18)19)10(17)8-6-15-16(7-8)9-4-2-1-3-5-9/h1-7,10,17H,(H,18,19).
What are the key properties of 2,2-difluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid?
2,2-difluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid has a molecular weight of 268.22 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 62398863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).