1-[1,4,4-tri(pyrazol-1-yl)butyl]pyrazole

C16H18N8 — CID 101354098

IUPAC1-[1,4,4-tri(pyrazol-1-yl)butyl]pyrazole
SMILESc1cnn(C(CCC(n2cccn2)n2cccn2)n2cccn2)c1
InChIInChI=1S/C16H18N8/c1-7-17-21(11-1)15(22-12-2-8-18-22)5-6-16(23-13-3-9-19-23)24-14-4-10-20-24/h1-4,7-16H,5-6H2
InChIKeyCAMBLWVXBYREBI-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.05
Rot. Bonds7

About 1-[1,4,4-tri(pyrazol-1-yl)butyl]pyrazole

1-[1,4,4-tri(pyrazol-1-yl)butyl]pyrazole (PubChem CID 101354098) has the molecular formula C16H18N8 and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-[1,4,4-tri(pyrazol-1-yl)butyl]pyrazole.

Molecular Properties

Compound Name1-[1,4,4-tri(pyrazol-1-yl)butyl]pyrazole
PubChem CID101354098
Molecular FormulaC16H18N8
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name1-[1,4,4-tri(pyrazol-1-yl)butyl]pyrazole
SMILESc1cnn(C(CCC(n2cccn2)n2cccn2)n2cccn2)c1
InChIInChI=1S/C16H18N8/c1-7-17-21(11-1)15(22-12-2-8-18-22)5-6-16(23-13-3-9-19-23)24-14-4-10-20-24/h1-4,7-16H,5-6H2
InChIKeyCAMBLWVXBYREBI-UHFFFAOYSA-N
XLogP2.05
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1,4,4-tri(pyrazol-1-yl)butyl]pyrazole?
The IUPAC name of 1-[1,4,4-tri(pyrazol-1-yl)butyl]pyrazole (CID 101354098) is 1-[1,4,4-tri(pyrazol-1-yl)butyl]pyrazole.
What is the SMILES notation for 1-[1,4,4-tri(pyrazol-1-yl)butyl]pyrazole?
The canonical SMILES for 1-[1,4,4-tri(pyrazol-1-yl)butyl]pyrazole is c1cnn(C(CCC(n2cccn2)n2cccn2)n2cccn2)c1.
What is the InChIKey of 1-[1,4,4-tri(pyrazol-1-yl)butyl]pyrazole?
The InChIKey is CAMBLWVXBYREBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8/c1-7-17-21(11-1)15(22-12-2-8-18-22)5-6-16(23-13-3-9-19-23)24-14-4-10-20-24/h1-4,7-16H,5-6H2.
What are the key properties of 1-[1,4,4-tri(pyrazol-1-yl)butyl]pyrazole?
1-[1,4,4-tri(pyrazol-1-yl)butyl]pyrazole has a molecular weight of 322.38 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,4,4-tri(pyrazol-1-yl)butyl]pyrazole is sourced from PubChem (CID 101354098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).