3-[3-(difluoromethyl)-4-iodopyrazol-1-yl]propanoic acid

C7H7F2IN2O2 — CID 122171571

IUPAC3-[3-(difluoromethyl)-4-iodopyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(I)c(C(F)F)n1
InChIInChI=1S/C7H7F2IN2O2/c8-7(9)6-4(10)3-12(11-6)2-1-5(13)14/h3,7H,1-2H2,(H,13,14)
InChIKeyPBVMBSFOJRIGRU-UHFFFAOYSA-N
MW316.05 g/mol
LogP1.90
Rot. Bonds4

About 3-[3-(difluoromethyl)-4-iodopyrazol-1-yl]propanoic acid

3-[3-(difluoromethyl)-4-iodopyrazol-1-yl]propanoic acid (PubChem CID 122171571) has the molecular formula C7H7F2IN2O2 and a molecular weight of 316.05 g/mol. Its IUPAC name is 3-[3-(difluoromethyl)-4-iodopyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(difluoromethyl)-4-iodopyrazol-1-yl]propanoic acid
PubChem CID122171571
Molecular FormulaC7H7F2IN2O2
Molecular Weight316.05 g/mol
Exact Mass315.95
IUPAC Name3-[3-(difluoromethyl)-4-iodopyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(I)c(C(F)F)n1
InChIInChI=1S/C7H7F2IN2O2/c8-7(9)6-4(10)3-12(11-6)2-1-5(13)14/h3,7H,1-2H2,(H,13,14)
InChIKeyPBVMBSFOJRIGRU-UHFFFAOYSA-N
XLogP1.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.05
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethyl)-4-iodopyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-(difluoromethyl)-4-iodopyrazol-1-yl]propanoic acid (CID 122171571) is 3-[3-(difluoromethyl)-4-iodopyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(difluoromethyl)-4-iodopyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(difluoromethyl)-4-iodopyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(I)c(C(F)F)n1.
What is the InChIKey of 3-[3-(difluoromethyl)-4-iodopyrazol-1-yl]propanoic acid?
The InChIKey is PBVMBSFOJRIGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2IN2O2/c8-7(9)6-4(10)3-12(11-6)2-1-5(13)14/h3,7H,1-2H2,(H,13,14).
What are the key properties of 3-[3-(difluoromethyl)-4-iodopyrazol-1-yl]propanoic acid?
3-[3-(difluoromethyl)-4-iodopyrazol-1-yl]propanoic acid has a molecular weight of 316.05 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethyl)-4-iodopyrazol-1-yl]propanoic acid is sourced from PubChem (CID 122171571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).