4-bromo-1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazole

C13H19BrF2N2 — CID 169249538

IUPAC4-bromo-1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazole
SMILESCC(C)(C)n1cc(Br)c(C2CCC(F)(F)CC2)n1
InChIInChI=1S/C13H19BrF2N2/c1-12(2,3)18-8-10(14)11(17-18)9-4-6-13(15,16)7-5-9/h8-9H,4-7H2,1-3H3
InChIKeyPOZMTWIMKABAPA-UHFFFAOYSA-N
MW321.21 g/mol
LogP4.69
Rot. Bonds1

About 4-bromo-1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazole

4-bromo-1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazole (PubChem CID 169249538) has the molecular formula C13H19BrF2N2 and a molecular weight of 321.21 g/mol. Its IUPAC name is 4-bromo-1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazole
PubChem CID169249538
Molecular FormulaC13H19BrF2N2
Molecular Weight321.21 g/mol
Exact Mass320.07
IUPAC Name4-bromo-1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazole
SMILESCC(C)(C)n1cc(Br)c(C2CCC(F)(F)CC2)n1
InChIInChI=1S/C13H19BrF2N2/c1-12(2,3)18-8-10(14)11(17-18)9-4-6-13(15,16)7-5-9/h8-9H,4-7H2,1-3H3
InChIKeyPOZMTWIMKABAPA-UHFFFAOYSA-N
XLogP4.69
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Bromo-5-cyclopropyl-1-methyl-1H-pyrazole
CID 70800682
4-bromo-5-(cyclopropylmethyl)-1-methyl-1H-pyrazole
CID 135274332
4-bromo-3-cyclopropyl-1-propyl-1H-pyrazole
CID 50896550
1-Tert-butyl-3-ethyl-4-(trifluoromethyl)pyrazole
CID 14175133
1-Tert-butyl-3-propan-2-yl-4-(trifluoromethyl)pyrazole
CID 14175134
2-[(4-Bromo-3-propan-2-ylpyrazol-1-yl)methyl]-5,5,5-trifluoro-2-isocyanopentanenitrile
CID 57712415
2-[(4-Bromo-3-tert-butylpyrazol-1-yl)methyl]-5,5,5-trifluoro-2-isocyanopentanenitrile
CID 57712438
[(4-bromo-3-i-propyl-1H-pyrazole-1-yl)methyl] (3,3,3-trifluoropropyl) malononitrile
CID 86612647
[(4-bromo-3-t-butyl-1H-pyrazole-1-yl)methyl](3,3,3-trifluoropropyl) malononitrile
CID 86612648
4-Bromo-1-methyl-3-heptafluoropropyl-1H-pyrazole
CID 87377841
4-Bromo-1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazole
CID 87377882
2-[1-(4-Bromo-3-tert-butylpyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile
CID 87604481

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazole?
The IUPAC name of 4-bromo-1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazole (CID 169249538) is 4-bromo-1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazole.
What is the SMILES notation for 4-bromo-1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazole?
The canonical SMILES for 4-bromo-1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazole is CC(C)(C)n1cc(Br)c(C2CCC(F)(F)CC2)n1.
What is the InChIKey of 4-bromo-1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazole?
The InChIKey is POZMTWIMKABAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrF2N2/c1-12(2,3)18-8-10(14)11(17-18)9-4-6-13(15,16)7-5-9/h8-9H,4-7H2,1-3H3.
What are the key properties of 4-bromo-1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazole?
4-bromo-1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazole has a molecular weight of 321.21 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazole is sourced from PubChem (CID 169249538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).