4-tert-butyl-1-(4,4-difluorocyclohexyl)pyrazole

C13H20F2N2 — CID 146367376

IUPAC4-tert-butyl-1-(4,4-difluorocyclohexyl)pyrazole
SMILESCC(C)(C)c1cnn(C2CCC(F)(F)CC2)c1
InChIInChI=1S/C13H20F2N2/c1-12(2,3)10-8-16-17(9-10)11-4-6-13(14,15)7-5-11/h8-9,11H,4-7H2,1-3H3
InChIKeyMJPKXRZAZXXIAL-UHFFFAOYSA-N
MW242.31 g/mol
LogP3.93
Rot. Bonds1

About 4-tert-butyl-1-(4,4-difluorocyclohexyl)pyrazole

4-tert-butyl-1-(4,4-difluorocyclohexyl)pyrazole (PubChem CID 146367376) has the molecular formula C13H20F2N2 and a molecular weight of 242.31 g/mol. Its IUPAC name is 4-tert-butyl-1-(4,4-difluorocyclohexyl)pyrazole.

Molecular Properties

Compound Name4-tert-butyl-1-(4,4-difluorocyclohexyl)pyrazole
PubChem CID146367376
Molecular FormulaC13H20F2N2
Molecular Weight242.31 g/mol
Exact Mass242.16
IUPAC Name4-tert-butyl-1-(4,4-difluorocyclohexyl)pyrazole
SMILESCC(C)(C)c1cnn(C2CCC(F)(F)CC2)c1
InChIInChI=1S/C13H20F2N2/c1-12(2,3)10-8-16-17(9-10)11-4-6-13(14,15)7-5-11/h8-9,11H,4-7H2,1-3H3
InChIKeyMJPKXRZAZXXIAL-UHFFFAOYSA-N
XLogP3.93
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(4,4-difluorocyclohexyl)pyrazole?
The IUPAC name of 4-tert-butyl-1-(4,4-difluorocyclohexyl)pyrazole (CID 146367376) is 4-tert-butyl-1-(4,4-difluorocyclohexyl)pyrazole.
What is the SMILES notation for 4-tert-butyl-1-(4,4-difluorocyclohexyl)pyrazole?
The canonical SMILES for 4-tert-butyl-1-(4,4-difluorocyclohexyl)pyrazole is CC(C)(C)c1cnn(C2CCC(F)(F)CC2)c1.
What is the InChIKey of 4-tert-butyl-1-(4,4-difluorocyclohexyl)pyrazole?
The InChIKey is MJPKXRZAZXXIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2/c1-12(2,3)10-8-16-17(9-10)11-4-6-13(14,15)7-5-11/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 4-tert-butyl-1-(4,4-difluorocyclohexyl)pyrazole?
4-tert-butyl-1-(4,4-difluorocyclohexyl)pyrazole has a molecular weight of 242.31 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(4,4-difluorocyclohexyl)pyrazole is sourced from PubChem (CID 146367376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).