4-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-2-methoxyphenol

C13H15F2N3O2 — CID 25247634

IUPAC4-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-2-methoxyphenol
SMILESCOc1cc(CNc2cnn(CC(F)F)c2)ccc1O
InChIInChI=1S/C13H15F2N3O2/c1-20-12-4-9(2-3-11(12)19)5-16-10-6-17-18(7-10)8-13(14)15/h2-4,6-7,13,16,19H,5,8H2,1H3
InChIKeyIFHLESTYZQKJEH-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.47
Rot. Bonds6

About 4-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-2-methoxyphenol

4-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-2-methoxyphenol (PubChem CID 25247634) has the molecular formula C13H15F2N3O2 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-2-methoxyphenol
PubChem CID25247634
Molecular FormulaC13H15F2N3O2
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name4-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-2-methoxyphenol
SMILESCOc1cc(CNc2cnn(CC(F)F)c2)ccc1O
InChIInChI=1S/C13H15F2N3O2/c1-20-12-4-9(2-3-11(12)19)5-16-10-6-17-18(7-10)8-13(14)15/h2-4,6-7,13,16,19H,5,8H2,1H3
InChIKeyIFHLESTYZQKJEH-UHFFFAOYSA-N
XLogP2.47
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-2-methoxyphenol?
The IUPAC name of 4-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-2-methoxyphenol (CID 25247634) is 4-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-2-methoxyphenol?
The canonical SMILES for 4-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-2-methoxyphenol is COc1cc(CNc2cnn(CC(F)F)c2)ccc1O.
What is the InChIKey of 4-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-2-methoxyphenol?
The InChIKey is IFHLESTYZQKJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O2/c1-20-12-4-9(2-3-11(12)19)5-16-10-6-17-18(7-10)8-13(14)15/h2-4,6-7,13,16,19H,5,8H2,1H3.
What are the key properties of 4-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-2-methoxyphenol?
4-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-2-methoxyphenol has a molecular weight of 283.28 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-2-methoxyphenol is sourced from PubChem (CID 25247634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).