1-[bis(4-tert-butyl-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-3,5-dimethylpyrazole

C28H46N6 — CID 139919701

IUPAC1-[bis(4-tert-butyl-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-3,5-dimethylpyrazole
SMILESCc1nn(C(n2nc(C)c(C(C)(C)C)c2C)n2nc(C)c(C(C)(C)C)c2C)c(C)c1C(C)(C)C
InChIInChI=1S/C28H46N6/c1-16-22(26(7,8)9)19(4)32(29-16)25(33-20(5)23(17(2)30-33)27(10,11)12)34-21(6)24(18(3)31-34)28(13,14)15/h25H,1-15H3
InChIKeyUKLXXZYRFBVRSW-UHFFFAOYSA-N
MW466.72 g/mol
LogP6.57
Rot. Bonds3

About 1-[bis(4-tert-butyl-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-3,5-dimethylpyrazole

1-[bis(4-tert-butyl-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-3,5-dimethylpyrazole (PubChem CID 139919701) has the molecular formula C28H46N6 and a molecular weight of 466.72 g/mol. Its IUPAC name is 1-[bis(4-tert-butyl-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[bis(4-tert-butyl-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-3,5-dimethylpyrazole
PubChem CID139919701
Molecular FormulaC28H46N6
Molecular Weight466.72 g/mol
Exact Mass466.38
IUPAC Name1-[bis(4-tert-butyl-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-3,5-dimethylpyrazole
SMILESCc1nn(C(n2nc(C)c(C(C)(C)C)c2C)n2nc(C)c(C(C)(C)C)c2C)c(C)c1C(C)(C)C
InChIInChI=1S/C28H46N6/c1-16-22(26(7,8)9)19(4)32(29-16)25(33-20(5)23(17(2)30-33)27(10,11)12)34-21(6)24(18(3)31-34)28(13,14)15/h25H,1-15H3
InChIKeyUKLXXZYRFBVRSW-UHFFFAOYSA-N
XLogP6.57
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.72
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-tert-butyl-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-3,5-dimethylpyrazole?
The IUPAC name of 1-[bis(4-tert-butyl-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-3,5-dimethylpyrazole (CID 139919701) is 1-[bis(4-tert-butyl-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[bis(4-tert-butyl-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-3,5-dimethylpyrazole?
The canonical SMILES for 1-[bis(4-tert-butyl-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-3,5-dimethylpyrazole is Cc1nn(C(n2nc(C)c(C(C)(C)C)c2C)n2nc(C)c(C(C)(C)C)c2C)c(C)c1C(C)(C)C.
What is the InChIKey of 1-[bis(4-tert-butyl-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-3,5-dimethylpyrazole?
The InChIKey is UKLXXZYRFBVRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N6/c1-16-22(26(7,8)9)19(4)32(29-16)25(33-20(5)23(17(2)30-33)27(10,11)12)34-21(6)24(18(3)31-34)28(13,14)15/h25H,1-15H3.
What are the key properties of 1-[bis(4-tert-butyl-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-3,5-dimethylpyrazole?
1-[bis(4-tert-butyl-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-3,5-dimethylpyrazole has a molecular weight of 466.72 g/mol, XLogP of 6.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-tert-butyl-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-3,5-dimethylpyrazole is sourced from PubChem (CID 139919701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).