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

C14H22F2N2O — CID 167902504

IUPAC2-[(2,2-difluorocyclopentyl)methyl]-5-(3-methylbutyl)-4H-pyrazol-3-one
SMILESCC(C)CCC1=NN(CC2CCCC2(F)F)C(=O)C1
InChIInChI=1S/C14H22F2N2O/c1-10(2)5-6-12-8-13(19)18(17-12)9-11-4-3-7-14(11,15)16/h10-11H,3-9H2,1-2H3
InChIKeyPQCJXBQOGLGMQR-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.45
Rot. Bonds5

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

2-[(2,2-difluorocyclopentyl)methyl]-5-(3-methylbutyl)-4H-pyrazol-3-one (PubChem CID 167902504) has the molecular formula C14H22F2N2O and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-[(2,2-difluorocyclopentyl)methyl]-5-(3-methylbutyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(2,2-difluorocyclopentyl)methyl]-5-(3-methylbutyl)-4H-pyrazol-3-one
PubChem CID167902504
Molecular FormulaC14H22F2N2O
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name2-[(2,2-difluorocyclopentyl)methyl]-5-(3-methylbutyl)-4H-pyrazol-3-one
SMILESCC(C)CCC1=NN(CC2CCCC2(F)F)C(=O)C1
InChIInChI=1S/C14H22F2N2O/c1-10(2)5-6-12-8-13(19)18(17-12)9-11-4-3-7-14(11,15)16/h10-11H,3-9H2,1-2H3
InChIKeyPQCJXBQOGLGMQR-UHFFFAOYSA-N
XLogP3.45
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluorocyclopentyl)methyl]-5-(3-methylbutyl)-4H-pyrazol-3-one?
The IUPAC name of 2-[(2,2-difluorocyclopentyl)methyl]-5-(3-methylbutyl)-4H-pyrazol-3-one (CID 167902504) is 2-[(2,2-difluorocyclopentyl)methyl]-5-(3-methylbutyl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-[(2,2-difluorocyclopentyl)methyl]-5-(3-methylbutyl)-4H-pyrazol-3-one?
The canonical SMILES for 2-[(2,2-difluorocyclopentyl)methyl]-5-(3-methylbutyl)-4H-pyrazol-3-one is CC(C)CCC1=NN(CC2CCCC2(F)F)C(=O)C1.
What is the InChIKey of 2-[(2,2-difluorocyclopentyl)methyl]-5-(3-methylbutyl)-4H-pyrazol-3-one?
The InChIKey is PQCJXBQOGLGMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N2O/c1-10(2)5-6-12-8-13(19)18(17-12)9-11-4-3-7-14(11,15)16/h10-11H,3-9H2,1-2H3.
What are the key properties of 2-[(2,2-difluorocyclopentyl)methyl]-5-(3-methylbutyl)-4H-pyrazol-3-one?
2-[(2,2-difluorocyclopentyl)methyl]-5-(3-methylbutyl)-4H-pyrazol-3-one has a molecular weight of 272.34 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluorocyclopentyl)methyl]-5-(3-methylbutyl)-4H-pyrazol-3-one is sourced from PubChem (CID 167902504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).