5-[[2,4,5-tris(1H-pyrazol-5-ylmethyl)phenyl]methyl]-1H-pyrazole

C22H22N8 — CID 138404280

IUPAC5-[[2,4,5-tris(1H-pyrazol-5-ylmethyl)phenyl]methyl]-1H-pyrazole
SMILESc1cc(Cc2cc(Cc3ccn[nH]3)c(Cc3ccn[nH]3)cc2Cc2ccn[nH]2)[nH]n1
InChIInChI=1S/C22H22N8/c1-5-23-27-19(1)11-15-9-17(13-21-3-7-25-29-21)18(14-22-4-8-26-30-22)10-16(15)12-20-2-6-24-28-20/h1-10H,11-14H2,(H,23,27)(H,24,28)(H,25,29)(H,26,30)
InChIKeyJJPCASLMSPBHKS-UHFFFAOYSA-N
MW398.47 g/mol
LogP2.94
Rot. Bonds8

About 5-[[2,4,5-tris(1H-pyrazol-5-ylmethyl)phenyl]methyl]-1H-pyrazole

5-[[2,4,5-tris(1H-pyrazol-5-ylmethyl)phenyl]methyl]-1H-pyrazole (PubChem CID 138404280) has the molecular formula C22H22N8 and a molecular weight of 398.47 g/mol. Its IUPAC name is 5-[[2,4,5-tris(1H-pyrazol-5-ylmethyl)phenyl]methyl]-1H-pyrazole.

Molecular Properties

Compound Name5-[[2,4,5-tris(1H-pyrazol-5-ylmethyl)phenyl]methyl]-1H-pyrazole
PubChem CID138404280
Molecular FormulaC22H22N8
Molecular Weight398.47 g/mol
Exact Mass398.20
IUPAC Name5-[[2,4,5-tris(1H-pyrazol-5-ylmethyl)phenyl]methyl]-1H-pyrazole
SMILESc1cc(Cc2cc(Cc3ccn[nH]3)c(Cc3ccn[nH]3)cc2Cc2ccn[nH]2)[nH]n1
InChIInChI=1S/C22H22N8/c1-5-23-27-19(1)11-15-9-17(13-21-3-7-25-29-21)18(14-22-4-8-26-30-22)10-16(15)12-20-2-6-24-28-20/h1-10H,11-14H2,(H,23,27)(H,24,28)(H,25,29)(H,26,30)
InChIKeyJJPCASLMSPBHKS-UHFFFAOYSA-N
XLogP2.94
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5,5'-bis(2,4-dimethylphenyl)-1H,2'H-3,3'-bipyrazole
CID 398009
3-(2-Naphthyl)pyrazole
CID 2737036
3-[4-(1H-pyrazol-3-yl)phenyl]-1H-pyrazole
CID 5323623
5-[3,5-bis(1H-pyrazol-5-yl)phenyl]-1H-pyrazole
CID 5323624
1H-Pyrazole, 3-(2,4,6-trimethylphenyl)-
CID 12120459
5-(Anthracen-9-yl)-1H-pyrazole
CID 21252622
3-(2,3-dihydro-1H-inden-5-yl)-1H-pyrazole
CID 1481838
Bis(pyrazolyl)benzene
CID 129793053
1,1,2,2-Tetrakis(4-(1H-pyrazol-4-yl)phenyl)ethene
CID 156784078
4-[5-[2,5-bis(1H-pyrazol-4-yl)phenyl]-2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole
CID 154976998
4-[4-(1H-pyrazol-5-yl)phenyl]-5-(trifluoromethyl)-1H-pyrazole
CID 175799150
iridium(3+);tris(5-[2-(trifluoromethyl)phenyl]-1H-pyrazole)
CID 175810812

Frequently Asked Questions

What is the IUPAC name of 5-[[2,4,5-tris(1H-pyrazol-5-ylmethyl)phenyl]methyl]-1H-pyrazole?
The IUPAC name of 5-[[2,4,5-tris(1H-pyrazol-5-ylmethyl)phenyl]methyl]-1H-pyrazole (CID 138404280) is 5-[[2,4,5-tris(1H-pyrazol-5-ylmethyl)phenyl]methyl]-1H-pyrazole.
What is the SMILES notation for 5-[[2,4,5-tris(1H-pyrazol-5-ylmethyl)phenyl]methyl]-1H-pyrazole?
The canonical SMILES for 5-[[2,4,5-tris(1H-pyrazol-5-ylmethyl)phenyl]methyl]-1H-pyrazole is c1cc(Cc2cc(Cc3ccn[nH]3)c(Cc3ccn[nH]3)cc2Cc2ccn[nH]2)[nH]n1.
What is the InChIKey of 5-[[2,4,5-tris(1H-pyrazol-5-ylmethyl)phenyl]methyl]-1H-pyrazole?
The InChIKey is JJPCASLMSPBHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8/c1-5-23-27-19(1)11-15-9-17(13-21-3-7-25-29-21)18(14-22-4-8-26-30-22)10-16(15)12-20-2-6-24-28-20/h1-10H,11-14H2,(H,23,27)(H,24,28)(H,25,29)(H,26,30).
What are the key properties of 5-[[2,4,5-tris(1H-pyrazol-5-ylmethyl)phenyl]methyl]-1H-pyrazole?
5-[[2,4,5-tris(1H-pyrazol-5-ylmethyl)phenyl]methyl]-1H-pyrazole has a molecular weight of 398.47 g/mol, XLogP of 2.94, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,4,5-tris(1H-pyrazol-5-ylmethyl)phenyl]methyl]-1H-pyrazole is sourced from PubChem (CID 138404280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).