1-[5-(difluoromethyl)-3-fluoro-1H-pyrazol-4-yl]propan-2-yl formate

C8H9F3N2O2 — CID 174683097

IUPAC1-[5-(difluoromethyl)-3-fluoro-1H-pyrazol-4-yl]propan-2-yl formate
SMILESCC(Cc1c(F)n[nH]c1C(F)F)OC=O
InChIInChI=1S/C8H9F3N2O2/c1-4(15-3-14)2-5-6(7(9)10)12-13-8(5)11/h3-4,7H,2H2,1H3,(H,12,13)
InChIKeyHXAZLKSAGFPQGE-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.59
Rot. Bonds5

About 1-[5-(difluoromethyl)-3-fluoro-1H-pyrazol-4-yl]propan-2-yl formate

1-[5-(difluoromethyl)-3-fluoro-1H-pyrazol-4-yl]propan-2-yl formate (PubChem CID 174683097) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-3-fluoro-1H-pyrazol-4-yl]propan-2-yl formate.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-3-fluoro-1H-pyrazol-4-yl]propan-2-yl formate
PubChem CID174683097
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name1-[5-(difluoromethyl)-3-fluoro-1H-pyrazol-4-yl]propan-2-yl formate
SMILESCC(Cc1c(F)n[nH]c1C(F)F)OC=O
InChIInChI=1S/C8H9F3N2O2/c1-4(15-3-14)2-5-6(7(9)10)12-13-8(5)11/h3-4,7H,2H2,1H3,(H,12,13)
InChIKeyHXAZLKSAGFPQGE-UHFFFAOYSA-N
XLogP1.59
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-3-fluoro-1H-pyrazol-4-yl]propan-2-yl formate?
The IUPAC name of 1-[5-(difluoromethyl)-3-fluoro-1H-pyrazol-4-yl]propan-2-yl formate (CID 174683097) is 1-[5-(difluoromethyl)-3-fluoro-1H-pyrazol-4-yl]propan-2-yl formate.
What is the SMILES notation for 1-[5-(difluoromethyl)-3-fluoro-1H-pyrazol-4-yl]propan-2-yl formate?
The canonical SMILES for 1-[5-(difluoromethyl)-3-fluoro-1H-pyrazol-4-yl]propan-2-yl formate is CC(Cc1c(F)n[nH]c1C(F)F)OC=O.
What is the InChIKey of 1-[5-(difluoromethyl)-3-fluoro-1H-pyrazol-4-yl]propan-2-yl formate?
The InChIKey is HXAZLKSAGFPQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-4(15-3-14)2-5-6(7(9)10)12-13-8(5)11/h3-4,7H,2H2,1H3,(H,12,13).
What are the key properties of 1-[5-(difluoromethyl)-3-fluoro-1H-pyrazol-4-yl]propan-2-yl formate?
1-[5-(difluoromethyl)-3-fluoro-1H-pyrazol-4-yl]propan-2-yl formate has a molecular weight of 222.17 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-3-fluoro-1H-pyrazol-4-yl]propan-2-yl formate is sourced from PubChem (CID 174683097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).