1-tert-butyl-3-[3-(1,1-difluoroethyl)cyclopentyl]pyrazole

C14H22F2N2 — CID 170651576

IUPAC1-tert-butyl-3-[3-(1,1-difluoroethyl)cyclopentyl]pyrazole
SMILESCC(F)(F)C1CCC(c2ccn(C(C)(C)C)n2)C1
InChIInChI=1S/C14H22F2N2/c1-13(2,3)18-8-7-12(17-18)10-5-6-11(9-10)14(4,15)16/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyRJIDAEXZQFIFIP-UHFFFAOYSA-N
MW256.34 g/mol
LogP4.18
Rot. Bonds2

About 1-tert-butyl-3-[3-(1,1-difluoroethyl)cyclopentyl]pyrazole

1-tert-butyl-3-[3-(1,1-difluoroethyl)cyclopentyl]pyrazole (PubChem CID 170651576) has the molecular formula C14H22F2N2 and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-(1,1-difluoroethyl)cyclopentyl]pyrazole.

Molecular Properties

Compound Name1-tert-butyl-3-[3-(1,1-difluoroethyl)cyclopentyl]pyrazole
PubChem CID170651576
Molecular FormulaC14H22F2N2
Molecular Weight256.34 g/mol
Exact Mass256.18
IUPAC Name1-tert-butyl-3-[3-(1,1-difluoroethyl)cyclopentyl]pyrazole
SMILESCC(F)(F)C1CCC(c2ccn(C(C)(C)C)n2)C1
InChIInChI=1S/C14H22F2N2/c1-13(2,3)18-8-7-12(17-18)10-5-6-11(9-10)14(4,15)16/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyRJIDAEXZQFIFIP-UHFFFAOYSA-N
XLogP4.18
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-(1,1-difluoroethyl)cyclopentyl]pyrazole?
The IUPAC name of 1-tert-butyl-3-[3-(1,1-difluoroethyl)cyclopentyl]pyrazole (CID 170651576) is 1-tert-butyl-3-[3-(1,1-difluoroethyl)cyclopentyl]pyrazole.
What is the SMILES notation for 1-tert-butyl-3-[3-(1,1-difluoroethyl)cyclopentyl]pyrazole?
The canonical SMILES for 1-tert-butyl-3-[3-(1,1-difluoroethyl)cyclopentyl]pyrazole is CC(F)(F)C1CCC(c2ccn(C(C)(C)C)n2)C1.
What is the InChIKey of 1-tert-butyl-3-[3-(1,1-difluoroethyl)cyclopentyl]pyrazole?
The InChIKey is RJIDAEXZQFIFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N2/c1-13(2,3)18-8-7-12(17-18)10-5-6-11(9-10)14(4,15)16/h7-8,10-11H,5-6,9H2,1-4H3.
What are the key properties of 1-tert-butyl-3-[3-(1,1-difluoroethyl)cyclopentyl]pyrazole?
1-tert-butyl-3-[3-(1,1-difluoroethyl)cyclopentyl]pyrazole has a molecular weight of 256.34 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-(1,1-difluoroethyl)cyclopentyl]pyrazole is sourced from PubChem (CID 170651576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).