1-[bis(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)methyl]-3-tert-butyl-5-propan-2-ylpyrazole

C31H52N6 — CID 90885433

IUPAC1-[bis(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)methyl]-3-tert-butyl-5-propan-2-ylpyrazole
SMILESCC(C)c1cc(C(C)(C)C)nn1C(n1nc(C(C)(C)C)cc1C(C)C)n1nc(C(C)(C)C)cc1C(C)C
InChIInChI=1S/C31H52N6/c1-19(2)22-16-25(29(7,8)9)32-35(22)28(36-23(20(3)4)17-26(33-36)30(10,11)12)37-24(21(5)6)18-27(34-37)31(13,14)15/h16-21,28H,1-15H3
InChIKeyWWYPPOZZYDDDKS-UHFFFAOYSA-N
MW508.80 g/mol
LogP8.09
Rot. Bonds6

About 1-[bis(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)methyl]-3-tert-butyl-5-propan-2-ylpyrazole

1-[bis(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)methyl]-3-tert-butyl-5-propan-2-ylpyrazole (PubChem CID 90885433) has the molecular formula C31H52N6 and a molecular weight of 508.80 g/mol. Its IUPAC name is 1-[bis(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)methyl]-3-tert-butyl-5-propan-2-ylpyrazole.

Molecular Properties

Compound Name1-[bis(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)methyl]-3-tert-butyl-5-propan-2-ylpyrazole
PubChem CID90885433
Molecular FormulaC31H52N6
Molecular Weight508.80 g/mol
Exact Mass508.43
IUPAC Name1-[bis(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)methyl]-3-tert-butyl-5-propan-2-ylpyrazole
SMILESCC(C)c1cc(C(C)(C)C)nn1C(n1nc(C(C)(C)C)cc1C(C)C)n1nc(C(C)(C)C)cc1C(C)C
InChIInChI=1S/C31H52N6/c1-19(2)22-16-25(29(7,8)9)32-35(22)28(36-23(20(3)4)17-26(33-36)30(10,11)12)37-24(21(5)6)18-27(34-37)31(13,14)15/h16-21,28H,1-15H3
InChIKeyWWYPPOZZYDDDKS-UHFFFAOYSA-N
XLogP8.09
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.80
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)methyl]-3-tert-butyl-5-propan-2-ylpyrazole?
The IUPAC name of 1-[bis(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)methyl]-3-tert-butyl-5-propan-2-ylpyrazole (CID 90885433) is 1-[bis(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)methyl]-3-tert-butyl-5-propan-2-ylpyrazole.
What is the SMILES notation for 1-[bis(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)methyl]-3-tert-butyl-5-propan-2-ylpyrazole?
The canonical SMILES for 1-[bis(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)methyl]-3-tert-butyl-5-propan-2-ylpyrazole is CC(C)c1cc(C(C)(C)C)nn1C(n1nc(C(C)(C)C)cc1C(C)C)n1nc(C(C)(C)C)cc1C(C)C.
What is the InChIKey of 1-[bis(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)methyl]-3-tert-butyl-5-propan-2-ylpyrazole?
The InChIKey is WWYPPOZZYDDDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N6/c1-19(2)22-16-25(29(7,8)9)32-35(22)28(36-23(20(3)4)17-26(33-36)30(10,11)12)37-24(21(5)6)18-27(34-37)31(13,14)15/h16-21,28H,1-15H3.
What are the key properties of 1-[bis(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)methyl]-3-tert-butyl-5-propan-2-ylpyrazole?
1-[bis(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)methyl]-3-tert-butyl-5-propan-2-ylpyrazole has a molecular weight of 508.80 g/mol, XLogP of 8.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)methyl]-3-tert-butyl-5-propan-2-ylpyrazole is sourced from PubChem (CID 90885433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).