[1,1-difluoro-3-(1H-pyrazol-4-yl)propan-2-yl] formate

C7H8F2N2O2 — CID 174417704

IUPAC[1,1-difluoro-3-(1H-pyrazol-4-yl)propan-2-yl] formate
SMILESO=COC(Cc1cn[nH]c1)C(F)F
InChIInChI=1S/C7H8F2N2O2/c8-7(9)6(13-4-12)1-5-2-10-11-3-5/h2-4,6-7H,1H2,(H,10,11)
InChIKeyJNQCTHMYDBOHNK-UHFFFAOYSA-N
MW190.15 g/mol
LogP0.76
Rot. Bonds5

About [1,1-difluoro-3-(1H-pyrazol-4-yl)propan-2-yl] formate

[1,1-difluoro-3-(1H-pyrazol-4-yl)propan-2-yl] formate (PubChem CID 174417704) has the molecular formula C7H8F2N2O2 and a molecular weight of 190.15 g/mol. Its IUPAC name is [1,1-difluoro-3-(1H-pyrazol-4-yl)propan-2-yl] formate.

Molecular Properties

Compound Name[1,1-difluoro-3-(1H-pyrazol-4-yl)propan-2-yl] formate
PubChem CID174417704
Molecular FormulaC7H8F2N2O2
Molecular Weight190.15 g/mol
Exact Mass190.06
IUPAC Name[1,1-difluoro-3-(1H-pyrazol-4-yl)propan-2-yl] formate
SMILESO=COC(Cc1cn[nH]c1)C(F)F
InChIInChI=1S/C7H8F2N2O2/c8-7(9)6(13-4-12)1-5-2-10-11-3-5/h2-4,6-7H,1H2,(H,10,11)
InChIKeyJNQCTHMYDBOHNK-UHFFFAOYSA-N
XLogP0.76
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 50.76
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 [1,1-difluoro-3-(1H-pyrazol-4-yl)propan-2-yl] formate?
The IUPAC name of [1,1-difluoro-3-(1H-pyrazol-4-yl)propan-2-yl] formate (CID 174417704) is [1,1-difluoro-3-(1H-pyrazol-4-yl)propan-2-yl] formate.
What is the SMILES notation for [1,1-difluoro-3-(1H-pyrazol-4-yl)propan-2-yl] formate?
The canonical SMILES for [1,1-difluoro-3-(1H-pyrazol-4-yl)propan-2-yl] formate is O=COC(Cc1cn[nH]c1)C(F)F.
What is the InChIKey of [1,1-difluoro-3-(1H-pyrazol-4-yl)propan-2-yl] formate?
The InChIKey is JNQCTHMYDBOHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O2/c8-7(9)6(13-4-12)1-5-2-10-11-3-5/h2-4,6-7H,1H2,(H,10,11).
What are the key properties of [1,1-difluoro-3-(1H-pyrazol-4-yl)propan-2-yl] formate?
[1,1-difluoro-3-(1H-pyrazol-4-yl)propan-2-yl] formate has a molecular weight of 190.15 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-difluoro-3-(1H-pyrazol-4-yl)propan-2-yl] formate is sourced from PubChem (CID 174417704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).