1,7-bis(1H-pyrazol-5-ylmethyl)-1,4,7,10-tetrazacyclododecane

C16H28N8 — CID 71007242

IUPAC1,7-bis(1H-pyrazol-5-ylmethyl)-1,4,7,10-tetrazacyclododecane
SMILESc1cc(CN2CCNCCN(Cc3ccn[nH]3)CCNCC2)[nH]n1
InChIInChI=1S/C16H28N8/c1-3-19-21-15(1)13-23-9-5-17-7-11-24(12-8-18-6-10-23)14-16-2-4-20-22-16/h1-4,17-18H,5-14H2,(H,19,21)(H,20,22)
InChIKeyNWBQNMYHKUUCBA-UHFFFAOYSA-N
MW332.46 g/mol
LogP-0.37
Rot. Bonds4

About 1,7-bis(1H-pyrazol-5-ylmethyl)-1,4,7,10-tetrazacyclododecane

1,7-bis(1H-pyrazol-5-ylmethyl)-1,4,7,10-tetrazacyclododecane (PubChem CID 71007242) has the molecular formula C16H28N8 and a molecular weight of 332.46 g/mol. Its IUPAC name is 1,7-bis(1H-pyrazol-5-ylmethyl)-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1,7-bis(1H-pyrazol-5-ylmethyl)-1,4,7,10-tetrazacyclododecane
PubChem CID71007242
Molecular FormulaC16H28N8
Molecular Weight332.46 g/mol
Exact Mass332.24
IUPAC Name1,7-bis(1H-pyrazol-5-ylmethyl)-1,4,7,10-tetrazacyclododecane
SMILESc1cc(CN2CCNCCN(Cc3ccn[nH]3)CCNCC2)[nH]n1
InChIInChI=1S/C16H28N8/c1-3-19-21-15(1)13-23-9-5-17-7-11-24(12-8-18-6-10-23)14-16-2-4-20-22-16/h1-4,17-18H,5-14H2,(H,19,21)(H,20,22)
InChIKeyNWBQNMYHKUUCBA-UHFFFAOYSA-N
XLogP-0.37
TPSA87.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1H-pyrazole
CID 14009816
methyl((1H-pyrazol-3-yl)methyl)amine
CID 19614724
1-(1H-pyrazol-5-ylmethyl)-3-(2-pyrrolidin-1-ylbutyl)urea
CID 71893202
methyl[(1H-pyrazol-3-yl)methyl]amine hydrochloride
CID 138987600
1,4,7-Tris(pyrazol-3-ylmethyl)-1,4,7-triazacyclononane
CID 22999756
bis[(1H-pyrazol-5-yl)methyl]amine
CID 61285482
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 43749413
1-(1H-pyrazol-5-ylmethyl)-3-(2-pyrrolidin-1-ylpropyl)urea
CID 53506010
3-pyrazol-1-yl-N-(1H-pyrazol-5-ylmethyl)butan-2-amine
CID 53557312
(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)methyl(1H-pyrazol-3-ylmethyl)amine
CID 77095112
3-[2-cyanoethyl(1H-pyrazol-5-ylmethyl)amino]propanenitrile
CID 91661336
5-[[(2R)-2-(difluoromethyl)pyrrolidin-1-yl]methyl]-1H-pyrazole
CID 124292071

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(1H-pyrazol-5-ylmethyl)-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1,7-bis(1H-pyrazol-5-ylmethyl)-1,4,7,10-tetrazacyclododecane (CID 71007242) is 1,7-bis(1H-pyrazol-5-ylmethyl)-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1,7-bis(1H-pyrazol-5-ylmethyl)-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1,7-bis(1H-pyrazol-5-ylmethyl)-1,4,7,10-tetrazacyclododecane is c1cc(CN2CCNCCN(Cc3ccn[nH]3)CCNCC2)[nH]n1.
What is the InChIKey of 1,7-bis(1H-pyrazol-5-ylmethyl)-1,4,7,10-tetrazacyclododecane?
The InChIKey is NWBQNMYHKUUCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N8/c1-3-19-21-15(1)13-23-9-5-17-7-11-24(12-8-18-6-10-23)14-16-2-4-20-22-16/h1-4,17-18H,5-14H2,(H,19,21)(H,20,22).
What are the key properties of 1,7-bis(1H-pyrazol-5-ylmethyl)-1,4,7,10-tetrazacyclododecane?
1,7-bis(1H-pyrazol-5-ylmethyl)-1,4,7,10-tetrazacyclododecane has a molecular weight of 332.46 g/mol, XLogP of -0.37, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(1H-pyrazol-5-ylmethyl)-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 71007242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).