1,4,7-tris(1H-pyrazol-5-ylmethyl)-1,4,7-triazonane

C18H27N9 — CID 22999756

IUPAC1,4,7-tris(1H-pyrazol-5-ylmethyl)-1,4,7-triazonane
SMILESc1cc(CN2CCN(Cc3ccn[nH]3)CCN(Cc3ccn[nH]3)CC2)[nH]n1
InChIInChI=1S/C18H27N9/c1-4-19-22-16(1)13-25-7-9-26(14-17-2-5-20-23-17)11-12-27(10-8-25)15-18-3-6-21-24-18/h1-6H,7-15H2,(H,19,22)(H,20,23)(H,21,24)
InChIKeyJRZMNSWUOWQCLG-UHFFFAOYSA-N
MW369.48 g/mol
LogP0.68
Rot. Bonds6

About 1,4,7-tris(1H-pyrazol-5-ylmethyl)-1,4,7-triazonane

1,4,7-tris(1H-pyrazol-5-ylmethyl)-1,4,7-triazonane (PubChem CID 22999756) has the molecular formula C18H27N9 and a molecular weight of 369.48 g/mol. Its IUPAC name is 1,4,7-tris(1H-pyrazol-5-ylmethyl)-1,4,7-triazonane.

Molecular Properties

Compound Name1,4,7-tris(1H-pyrazol-5-ylmethyl)-1,4,7-triazonane
PubChem CID22999756
Molecular FormulaC18H27N9
Molecular Weight369.48 g/mol
Exact Mass369.24
IUPAC Name1,4,7-tris(1H-pyrazol-5-ylmethyl)-1,4,7-triazonane
SMILESc1cc(CN2CCN(Cc3ccn[nH]3)CCN(Cc3ccn[nH]3)CC2)[nH]n1
InChIInChI=1S/C18H27N9/c1-4-19-22-16(1)13-25-7-9-26(14-17-2-5-20-23-17)11-12-27(10-8-25)15-18-3-6-21-24-18/h1-6H,7-15H2,(H,19,22)(H,20,23)(H,21,24)
InChIKeyJRZMNSWUOWQCLG-UHFFFAOYSA-N
XLogP0.68
TPSA95.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

bis[(1H-pyrazol-5-yl)methyl]amine
CID 61285482
(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)methyl(1H-pyrazol-3-ylmethyl)amine
CID 77095112
Tris(1-pyrazolyl-ethyl)amine
CID 129817868
2-(1H-pyrazol-5-ylmethylideneamino)-N,N-bis[2-(1H-pyrazol-5-ylmethylideneamino)ethyl]ethanamine
CID 136490768
1-(1H-pyrazol-5-yl)-N,N-bis(1H-pyrazol-5-ylmethyl)methanamine
CID 13549443
1,4,7-Tris(4-bromo-pyrazol-3-ylmethyl)-1,4,7-triazacyclononane
CID 22498093
5-(pyrrolidin-1-ylmethyl)-1H-pyrazole
CID 54541161
2-(1H-pyrazol-5-yl)-N,N-bis[2-(1H-pyrazol-5-yl)ethyl]ethanamine
CID 66661506
N,N,N',N'-tetrakis(1H-pyrazol-5-ylmethyl)ethane-1,2-diamine
CID 68506536
1-(1H-pyrazol-5-ylmethyl)-1,4,7-triazonane
CID 70105282
1,7-bis(1H-pyrazol-5-ylmethyl)-1,4,7,10-tetrazacyclododecane
CID 71007242
1,4-bis(1H-pyrazol-5-ylmethyl)-1,4,7,10-tetrazacyclododecane
CID 117955326

Frequently Asked Questions

What is the IUPAC name of 1,4,7-tris(1H-pyrazol-5-ylmethyl)-1,4,7-triazonane?
The IUPAC name of 1,4,7-tris(1H-pyrazol-5-ylmethyl)-1,4,7-triazonane (CID 22999756) is 1,4,7-tris(1H-pyrazol-5-ylmethyl)-1,4,7-triazonane.
What is the SMILES notation for 1,4,7-tris(1H-pyrazol-5-ylmethyl)-1,4,7-triazonane?
The canonical SMILES for 1,4,7-tris(1H-pyrazol-5-ylmethyl)-1,4,7-triazonane is c1cc(CN2CCN(Cc3ccn[nH]3)CCN(Cc3ccn[nH]3)CC2)[nH]n1.
What is the InChIKey of 1,4,7-tris(1H-pyrazol-5-ylmethyl)-1,4,7-triazonane?
The InChIKey is JRZMNSWUOWQCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N9/c1-4-19-22-16(1)13-25-7-9-26(14-17-2-5-20-23-17)11-12-27(10-8-25)15-18-3-6-21-24-18/h1-6H,7-15H2,(H,19,22)(H,20,23)(H,21,24).
What are the key properties of 1,4,7-tris(1H-pyrazol-5-ylmethyl)-1,4,7-triazonane?
1,4,7-tris(1H-pyrazol-5-ylmethyl)-1,4,7-triazonane has a molecular weight of 369.48 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-tris(1H-pyrazol-5-ylmethyl)-1,4,7-triazonane is sourced from PubChem (CID 22999756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).