phenyl N-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]carbamate

C17H13F3N4O2 — CID 66876664

IUPACphenyl N-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]carbamate
SMILESCC(F)(F)c1cc(NC(=O)Oc2ccccc2)n(-c2cncc(F)c2)n1
InChIInChI=1S/C17H13F3N4O2/c1-17(19,20)14-8-15(22-16(25)26-13-5-3-2-4-6-13)24(23-14)12-7-11(18)9-21-10-12/h2-10H,1H3,(H,22,25)
InChIKeyPJDYTKXILIFRNY-UHFFFAOYSA-N
MW362.31 g/mol
LogP4.13
Rot. Bonds4

About phenyl N-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]carbamate

phenyl N-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]carbamate (PubChem CID 66876664) has the molecular formula C17H13F3N4O2 and a molecular weight of 362.31 g/mol. Its IUPAC name is phenyl N-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]carbamate
PubChem CID66876664
Molecular FormulaC17H13F3N4O2
Molecular Weight362.31 g/mol
Exact Mass362.10
IUPAC Namephenyl N-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]carbamate
SMILESCC(F)(F)c1cc(NC(=O)Oc2ccccc2)n(-c2cncc(F)c2)n1
InChIInChI=1S/C17H13F3N4O2/c1-17(19,20)14-8-15(22-16(25)26-13-5-3-2-4-6-13)24(23-14)12-7-11(18)9-21-10-12/h2-10H,1H3,(H,22,25)
InChIKeyPJDYTKXILIFRNY-UHFFFAOYSA-N
XLogP4.13
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]carbamate?
The IUPAC name of phenyl N-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]carbamate (CID 66876664) is phenyl N-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]carbamate.
What is the SMILES notation for phenyl N-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]carbamate?
The canonical SMILES for phenyl N-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]carbamate is CC(F)(F)c1cc(NC(=O)Oc2ccccc2)n(-c2cncc(F)c2)n1.
What is the InChIKey of phenyl N-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]carbamate?
The InChIKey is PJDYTKXILIFRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2/c1-17(19,20)14-8-15(22-16(25)26-13-5-3-2-4-6-13)24(23-14)12-7-11(18)9-21-10-12/h2-10H,1H3,(H,22,25).
What are the key properties of phenyl N-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]carbamate?
phenyl N-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]carbamate has a molecular weight of 362.31 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]carbamate is sourced from PubChem (CID 66876664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).