2-[4,4-difluoro-1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]-4-fluorophenol

C13H12F3N3O — CID 67471082

IUPAC2-[4,4-difluoro-1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]-4-fluorophenol
SMILESOc1ccc(F)cc1C1CC(F)(F)CN1c1ccn[nH]1
InChIInChI=1S/C13H12F3N3O/c14-8-1-2-11(20)9(5-8)10-6-13(15,16)7-19(10)12-3-4-17-18-12/h1-5,10,20H,6-7H2,(H,17,18)
InChIKeySGOPUNRHXXHXKC-UHFFFAOYSA-N
MW283.25 g/mol
LogP2.84
Rot. Bonds2

About 2-[4,4-difluoro-1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]-4-fluorophenol

2-[4,4-difluoro-1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]-4-fluorophenol (PubChem CID 67471082) has the molecular formula C13H12F3N3O and a molecular weight of 283.25 g/mol. Its IUPAC name is 2-[4,4-difluoro-1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]-4-fluorophenol.

Molecular Properties

Compound Name2-[4,4-difluoro-1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]-4-fluorophenol
PubChem CID67471082
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name2-[4,4-difluoro-1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]-4-fluorophenol
SMILESOc1ccc(F)cc1C1CC(F)(F)CN1c1ccn[nH]1
InChIInChI=1S/C13H12F3N3O/c14-8-1-2-11(20)9(5-8)10-6-13(15,16)7-19(10)12-3-4-17-18-12/h1-5,10,20H,6-7H2,(H,17,18)
InChIKeySGOPUNRHXXHXKC-UHFFFAOYSA-N
XLogP2.84
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4,4-difluoro-1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]-4-fluorophenol?
The IUPAC name of 2-[4,4-difluoro-1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]-4-fluorophenol (CID 67471082) is 2-[4,4-difluoro-1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]-4-fluorophenol.
What is the SMILES notation for 2-[4,4-difluoro-1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]-4-fluorophenol?
The canonical SMILES for 2-[4,4-difluoro-1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]-4-fluorophenol is Oc1ccc(F)cc1C1CC(F)(F)CN1c1ccn[nH]1.
What is the InChIKey of 2-[4,4-difluoro-1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]-4-fluorophenol?
The InChIKey is SGOPUNRHXXHXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O/c14-8-1-2-11(20)9(5-8)10-6-13(15,16)7-19(10)12-3-4-17-18-12/h1-5,10,20H,6-7H2,(H,17,18).
What are the key properties of 2-[4,4-difluoro-1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]-4-fluorophenol?
2-[4,4-difluoro-1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]-4-fluorophenol has a molecular weight of 283.25 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-difluoro-1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]-4-fluorophenol is sourced from PubChem (CID 67471082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).