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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Related Compounds

(3R)-3-(4-tert-butylpyrazol-1-yl)piperidine
CID 170927501
4-(4-tert-butylpyrazol-1-yl)-2-(difluoromethyl)-1-methylpiperidine
CID 176640315
4-[4-(1,1-difluoroethyl)pyrazol-1-yl]-1-propan-2-ylpiperidine
CID 129227656
4-(4-tert-butylpyrazol-1-yl)-2,2-dimethyl-1-(2,2,2-trifluoroethyl)piperidine
CID 176640308
3-[4-(2-fluoropropan-2-yl)pyrazol-1-yl]piperidine
CID 84734594
1-(4,4-difluorocyclohexyl)pyrazole
CID 84732782
tert-butyl (3R)-3-(4-tert-butylpyrazol-1-yl)piperidine-1-carboxylate
CID 170927522
N-methyl-3-[4-(trifluoromethyl)pyrazol-1-yl]cyclopentan-1-amine
CID 79643708
N-(4,4-difluorocyclohexyl)-1-(oxan-4-yl)pyrazole-4-sulfonamide
CID 138041823
ethyl 1-(methylamino)-3-[4-(trifluoromethyl)pyrazol-1-yl]cyclopentane-1-carboxylate
CID 79646418
1-(cyclopropylamino)-3-[4-(trifluoromethyl)pyrazol-1-yl]cyclopentane-1-carboxamide
CID 79646419
1-(3,3-difluorocyclobutyl)-4-methylpyrazole;ethane;propane
CID 171505907

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).