(1-tert-butylpyrazol-3-yl)-(3,3-difluorocyclopentyl)methanone

C13H18F2N2O — CID 170651640

IUPAC(1-tert-butylpyrazol-3-yl)-(3,3-difluorocyclopentyl)methanone
SMILESCC(C)(C)n1ccc(C(=O)C2CCC(F)(F)C2)n1
InChIInChI=1S/C13H18F2N2O/c1-12(2,3)17-7-5-10(16-17)11(18)9-4-6-13(14,15)8-9/h5,7,9H,4,6,8H2,1-3H3
InChIKeyACNHZPWFKFADGG-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.26
Rot. Bonds2

About (1-tert-butylpyrazol-3-yl)-(3,3-difluorocyclopentyl)methanone

(1-tert-butylpyrazol-3-yl)-(3,3-difluorocyclopentyl)methanone (PubChem CID 170651640) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is (1-tert-butylpyrazol-3-yl)-(3,3-difluorocyclopentyl)methanone.

Molecular Properties

Compound Name(1-tert-butylpyrazol-3-yl)-(3,3-difluorocyclopentyl)methanone
PubChem CID170651640
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name(1-tert-butylpyrazol-3-yl)-(3,3-difluorocyclopentyl)methanone
SMILESCC(C)(C)n1ccc(C(=O)C2CCC(F)(F)C2)n1
InChIInChI=1S/C13H18F2N2O/c1-12(2,3)17-7-5-10(16-17)11(18)9-4-6-13(14,15)8-9/h5,7,9H,4,6,8H2,1-3H3
InChIKeyACNHZPWFKFADGG-UHFFFAOYSA-N
XLogP3.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butylpyrazol-3-yl)-(3,3-difluorocyclopentyl)methanone?
The IUPAC name of (1-tert-butylpyrazol-3-yl)-(3,3-difluorocyclopentyl)methanone (CID 170651640) is (1-tert-butylpyrazol-3-yl)-(3,3-difluorocyclopentyl)methanone.
What is the SMILES notation for (1-tert-butylpyrazol-3-yl)-(3,3-difluorocyclopentyl)methanone?
The canonical SMILES for (1-tert-butylpyrazol-3-yl)-(3,3-difluorocyclopentyl)methanone is CC(C)(C)n1ccc(C(=O)C2CCC(F)(F)C2)n1.
What is the InChIKey of (1-tert-butylpyrazol-3-yl)-(3,3-difluorocyclopentyl)methanone?
The InChIKey is ACNHZPWFKFADGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-12(2,3)17-7-5-10(16-17)11(18)9-4-6-13(14,15)8-9/h5,7,9H,4,6,8H2,1-3H3.
What are the key properties of (1-tert-butylpyrazol-3-yl)-(3,3-difluorocyclopentyl)methanone?
(1-tert-butylpyrazol-3-yl)-(3,3-difluorocyclopentyl)methanone has a molecular weight of 256.30 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylpyrazol-3-yl)-(3,3-difluorocyclopentyl)methanone is sourced from PubChem (CID 170651640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).