1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]-1H-pyrazol-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine

C25H34N12 — CID 24798816

IUPAC1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]-1H-pyrazol-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine
SMILESCn1ccnc1CN(Cc1cc(CN(Cc2nccn2C)Cc2nccn2C)[nH]n1)Cc1nccn1C
InChIInChI=1S/C25H34N12/c1-32-9-5-26-22(32)16-36(17-23-27-6-10-33(23)2)14-20-13-21(31-30-20)15-37(18-24-28-7-11-34(24)3)19-25-29-8-12-35(25)4/h5-13H,14-19H2,1-4H3,(H,30,31)
InChIKeyGZHQLZOKZHLBOQ-UHFFFAOYSA-N
MW502.63 g/mol
LogP1.75
Rot. Bonds12

About 1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]-1H-pyrazol-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine

1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]-1H-pyrazol-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine (PubChem CID 24798816) has the molecular formula C25H34N12 and a molecular weight of 502.63 g/mol. Its IUPAC name is 1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]-1H-pyrazol-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]-1H-pyrazol-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine
PubChem CID24798816
Molecular FormulaC25H34N12
Molecular Weight502.63 g/mol
Exact Mass502.30
IUPAC Name1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]-1H-pyrazol-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine
SMILESCn1ccnc1CN(Cc1cc(CN(Cc2nccn2C)Cc2nccn2C)[nH]n1)Cc1nccn1C
InChIInChI=1S/C25H34N12/c1-32-9-5-26-22(32)16-36(17-23-27-6-10-33(23)2)14-20-13-21(31-30-20)15-37(18-24-28-7-11-34(24)3)19-25-29-8-12-35(25)4/h5-13H,14-19H2,1-4H3,(H,30,31)
InChIKeyGZHQLZOKZHLBOQ-UHFFFAOYSA-N
XLogP1.75
TPSA106.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.63
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]-N-quinolin-8-ylquinolin-8-amine
CID 102258254
1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine;formic acid;manganese;manganese(2+)
CID 140565679
N'-[(1-methylimidazol-2-yl)methyl]-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 102196143
N-methyl-N'-[(1-methylimidazol-2-yl)methyl]-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 58225638
tetrakis(acetonitrile);bis(1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine);tetrakis(iron(2+));hexaacetate
CID 139182093
5-(aminomethyl)-N,3-dimethyl-N-[(1-methylimidazol-2-yl)methyl]pyridin-2-amine
CID 80635374
N-methyl-6-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyridin-2-amine
CID 79231213
4-N-methyl-4-N-[(1-methylimidazol-2-yl)methyl]-1H-pyrazole-4,5-diamine
CID 82237860
1-[2-[bis[(1-methylimidazol-2-yl)methyl]amino]ethyl-[(1-methylimidazol-2-yl)methyl]amino]propan-1-ol
CID 66810197
ethyl 2-[bis[(1-methylimidazol-2-yl)methyl]amino]acetate
CID 11197077
2-[(5-ethyl-2-pyridinyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]ethanol
CID 91759618
3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrazin-2-amine
CID 63015295

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]-1H-pyrazol-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine?
The IUPAC name of 1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]-1H-pyrazol-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine (CID 24798816) is 1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]-1H-pyrazol-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]-1H-pyrazol-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]-1H-pyrazol-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine is Cn1ccnc1CN(Cc1cc(CN(Cc2nccn2C)Cc2nccn2C)[nH]n1)Cc1nccn1C.
What is the InChIKey of 1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]-1H-pyrazol-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine?
The InChIKey is GZHQLZOKZHLBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N12/c1-32-9-5-26-22(32)16-36(17-23-27-6-10-33(23)2)14-20-13-21(31-30-20)15-37(18-24-28-7-11-34(24)3)19-25-29-8-12-35(25)4/h5-13H,14-19H2,1-4H3,(H,30,31).
What are the key properties of 1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]-1H-pyrazol-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine?
1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]-1H-pyrazol-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine has a molecular weight of 502.63 g/mol, XLogP of 1.75, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]-1H-pyrazol-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine is sourced from PubChem (CID 24798816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).