2,2-difluoroethyl N-(1H-pyrazol-4-ylmethyl)carbamate

C7H9F2N3O2 — CID 138559418

IUPAC2,2-difluoroethyl N-(1H-pyrazol-4-ylmethyl)carbamate
SMILESO=C(NCc1cn[nH]c1)OCC(F)F
InChIInChI=1S/C7H9F2N3O2/c8-6(9)4-14-7(13)10-1-5-2-11-12-3-5/h2-3,6H,1,4H2,(H,10,13)(H,11,12)
InChIKeyMXZTUXKFZDAJAG-UHFFFAOYSA-N
MW205.16 g/mol
LogP0.90
Rot. Bonds4

About 2,2-difluoroethyl N-(1H-pyrazol-4-ylmethyl)carbamate

2,2-difluoroethyl N-(1H-pyrazol-4-ylmethyl)carbamate (PubChem CID 138559418) has the molecular formula C7H9F2N3O2 and a molecular weight of 205.16 g/mol. Its IUPAC name is 2,2-difluoroethyl N-(1H-pyrazol-4-ylmethyl)carbamate.

Molecular Properties

Compound Name2,2-difluoroethyl N-(1H-pyrazol-4-ylmethyl)carbamate
PubChem CID138559418
Molecular FormulaC7H9F2N3O2
Molecular Weight205.16 g/mol
Exact Mass205.07
IUPAC Name2,2-difluoroethyl N-(1H-pyrazol-4-ylmethyl)carbamate
SMILESO=C(NCc1cn[nH]c1)OCC(F)F
InChIInChI=1S/C7H9F2N3O2/c8-6(9)4-14-7(13)10-1-5-2-11-12-3-5/h2-3,6H,1,4H2,(H,10,13)(H,11,12)
InChIKeyMXZTUXKFZDAJAG-UHFFFAOYSA-N
XLogP0.90
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.16
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl N-(1H-pyrazol-4-ylmethyl)carbamate?
The IUPAC name of 2,2-difluoroethyl N-(1H-pyrazol-4-ylmethyl)carbamate (CID 138559418) is 2,2-difluoroethyl N-(1H-pyrazol-4-ylmethyl)carbamate.
What is the SMILES notation for 2,2-difluoroethyl N-(1H-pyrazol-4-ylmethyl)carbamate?
The canonical SMILES for 2,2-difluoroethyl N-(1H-pyrazol-4-ylmethyl)carbamate is O=C(NCc1cn[nH]c1)OCC(F)F.
What is the InChIKey of 2,2-difluoroethyl N-(1H-pyrazol-4-ylmethyl)carbamate?
The InChIKey is MXZTUXKFZDAJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O2/c8-6(9)4-14-7(13)10-1-5-2-11-12-3-5/h2-3,6H,1,4H2,(H,10,13)(H,11,12).
What are the key properties of 2,2-difluoroethyl N-(1H-pyrazol-4-ylmethyl)carbamate?
2,2-difluoroethyl N-(1H-pyrazol-4-ylmethyl)carbamate has a molecular weight of 205.16 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl N-(1H-pyrazol-4-ylmethyl)carbamate is sourced from PubChem (CID 138559418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).