2-[(2,2-difluorocyclopentyl)methyl]-5-(2-methylpyrazol-3-yl)-4H-pyrazol-3-one

C13H16F2N4O — CID 167911019

IUPAC2-[(2,2-difluorocyclopentyl)methyl]-5-(2-methylpyrazol-3-yl)-4H-pyrazol-3-one
SMILESCn1nccc1C1=NN(CC2CCCC2(F)F)C(=O)C1
InChIInChI=1S/C13H16F2N4O/c1-18-11(4-6-16-18)10-7-12(20)19(17-10)8-9-3-2-5-13(9,14)15/h4,6,9H,2-3,5,7-8H2,1H3
InChIKeyYEWYJLZARDJLTD-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.79
Rot. Bonds3

About 2-[(2,2-difluorocyclopentyl)methyl]-5-(2-methylpyrazol-3-yl)-4H-pyrazol-3-one

2-[(2,2-difluorocyclopentyl)methyl]-5-(2-methylpyrazol-3-yl)-4H-pyrazol-3-one (PubChem CID 167911019) has the molecular formula C13H16F2N4O and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-[(2,2-difluorocyclopentyl)methyl]-5-(2-methylpyrazol-3-yl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(2,2-difluorocyclopentyl)methyl]-5-(2-methylpyrazol-3-yl)-4H-pyrazol-3-one
PubChem CID167911019
Molecular FormulaC13H16F2N4O
Molecular Weight282.29 g/mol
Exact Mass282.13
IUPAC Name2-[(2,2-difluorocyclopentyl)methyl]-5-(2-methylpyrazol-3-yl)-4H-pyrazol-3-one
SMILESCn1nccc1C1=NN(CC2CCCC2(F)F)C(=O)C1
InChIInChI=1S/C13H16F2N4O/c1-18-11(4-6-16-18)10-7-12(20)19(17-10)8-9-3-2-5-13(9,14)15/h4,6,9H,2-3,5,7-8H2,1H3
InChIKeyYEWYJLZARDJLTD-UHFFFAOYSA-N
XLogP1.79
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluorocyclopentyl)methyl]-5-(2-methylpyrazol-3-yl)-4H-pyrazol-3-one?
The IUPAC name of 2-[(2,2-difluorocyclopentyl)methyl]-5-(2-methylpyrazol-3-yl)-4H-pyrazol-3-one (CID 167911019) is 2-[(2,2-difluorocyclopentyl)methyl]-5-(2-methylpyrazol-3-yl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-[(2,2-difluorocyclopentyl)methyl]-5-(2-methylpyrazol-3-yl)-4H-pyrazol-3-one?
The canonical SMILES for 2-[(2,2-difluorocyclopentyl)methyl]-5-(2-methylpyrazol-3-yl)-4H-pyrazol-3-one is Cn1nccc1C1=NN(CC2CCCC2(F)F)C(=O)C1.
What is the InChIKey of 2-[(2,2-difluorocyclopentyl)methyl]-5-(2-methylpyrazol-3-yl)-4H-pyrazol-3-one?
The InChIKey is YEWYJLZARDJLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4O/c1-18-11(4-6-16-18)10-7-12(20)19(17-10)8-9-3-2-5-13(9,14)15/h4,6,9H,2-3,5,7-8H2,1H3.
What are the key properties of 2-[(2,2-difluorocyclopentyl)methyl]-5-(2-methylpyrazol-3-yl)-4H-pyrazol-3-one?
2-[(2,2-difluorocyclopentyl)methyl]-5-(2-methylpyrazol-3-yl)-4H-pyrazol-3-one has a molecular weight of 282.29 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluorocyclopentyl)methyl]-5-(2-methylpyrazol-3-yl)-4H-pyrazol-3-one is sourced from PubChem (CID 167911019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).