3,4-dibutyl-2-cyclododecyl-5-cycloundecyl-1,5-dihydropyrazole

C34H64N2 — CID 134408317

IUPAC3,4-dibutyl-2-cyclododecyl-5-cycloundecyl-1,5-dihydropyrazole
SMILESCCCCC1=C(CCCC)N(C2CCCCCCCCCCC2)NC1C1CCCCCCCCCC1
InChIInChI=1S/C34H64N2/c1-3-5-28-32-33(29-6-4-2)36(31-26-22-18-14-8-7-9-15-19-23-27-31)35-34(32)30-24-20-16-12-10-11-13-17-21-25-30/h30-31,34-35H,3-29H2,1-2H3
InChIKeyBICPCCMAUDLMGF-UHFFFAOYSA-N
MW500.90 g/mol
LogP11.01
Rot. Bonds8

About 3,4-dibutyl-2-cyclododecyl-5-cycloundecyl-1,5-dihydropyrazole

3,4-dibutyl-2-cyclododecyl-5-cycloundecyl-1,5-dihydropyrazole (PubChem CID 134408317) has the molecular formula C34H64N2 and a molecular weight of 500.90 g/mol. Its IUPAC name is 3,4-dibutyl-2-cyclododecyl-5-cycloundecyl-1,5-dihydropyrazole.

Molecular Properties

Compound Name3,4-dibutyl-2-cyclododecyl-5-cycloundecyl-1,5-dihydropyrazole
PubChem CID134408317
Molecular FormulaC34H64N2
Molecular Weight500.90 g/mol
Exact Mass500.51
IUPAC Name3,4-dibutyl-2-cyclododecyl-5-cycloundecyl-1,5-dihydropyrazole
SMILESCCCCC1=C(CCCC)N(C2CCCCCCCCCCC2)NC1C1CCCCCCCCCC1
InChIInChI=1S/C34H64N2/c1-3-5-28-32-33(29-6-4-2)36(31-26-22-18-14-8-7-9-15-19-23-27-31)35-34(32)30-24-20-16-12-10-11-13-17-21-25-30/h30-31,34-35H,3-29H2,1-2H3
InChIKeyBICPCCMAUDLMGF-UHFFFAOYSA-N
XLogP11.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.90
LogP ≤ 511.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibutyl-2-cyclododecyl-5-cycloundecyl-1,5-dihydropyrazole?
The IUPAC name of 3,4-dibutyl-2-cyclododecyl-5-cycloundecyl-1,5-dihydropyrazole (CID 134408317) is 3,4-dibutyl-2-cyclododecyl-5-cycloundecyl-1,5-dihydropyrazole.
What is the SMILES notation for 3,4-dibutyl-2-cyclododecyl-5-cycloundecyl-1,5-dihydropyrazole?
The canonical SMILES for 3,4-dibutyl-2-cyclododecyl-5-cycloundecyl-1,5-dihydropyrazole is CCCCC1=C(CCCC)N(C2CCCCCCCCCCC2)NC1C1CCCCCCCCCC1.
What is the InChIKey of 3,4-dibutyl-2-cyclododecyl-5-cycloundecyl-1,5-dihydropyrazole?
The InChIKey is BICPCCMAUDLMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64N2/c1-3-5-28-32-33(29-6-4-2)36(31-26-22-18-14-8-7-9-15-19-23-27-31)35-34(32)30-24-20-16-12-10-11-13-17-21-25-30/h30-31,34-35H,3-29H2,1-2H3.
What are the key properties of 3,4-dibutyl-2-cyclododecyl-5-cycloundecyl-1,5-dihydropyrazole?
3,4-dibutyl-2-cyclododecyl-5-cycloundecyl-1,5-dihydropyrazole has a molecular weight of 500.90 g/mol, XLogP of 11.01, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutyl-2-cyclododecyl-5-cycloundecyl-1,5-dihydropyrazole is sourced from PubChem (CID 134408317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).