1-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-bis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]methanamine

C18H24Br3N7 — CID 102357784

IUPAC1-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-bis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]methanamine
SMILESCc1nn(CN(Cn2nc(C)c(Br)c2C)Cn2nc(C)c(Br)c2C)c(C)c1Br
InChIInChI=1S/C18H24Br3N7/c1-10-16(19)13(4)26(22-10)7-25(8-27-14(5)17(20)11(2)23-27)9-28-15(6)18(21)12(3)24-28/h7-9H2,1-6H3
InChIKeyICUUHFCZJKVXMF-UHFFFAOYSA-N
MW578.15 g/mol
LogP4.99
Rot. Bonds6

About 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-bis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]methanamine

1-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-bis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]methanamine (PubChem CID 102357784) has the molecular formula C18H24Br3N7 and a molecular weight of 578.15 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-bis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-bis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]methanamine
PubChem CID102357784
Molecular FormulaC18H24Br3N7
Molecular Weight578.15 g/mol
Exact Mass574.96
IUPAC Name1-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-bis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]methanamine
SMILESCc1nn(CN(Cn2nc(C)c(Br)c2C)Cn2nc(C)c(Br)c2C)c(C)c1Br
InChIInChI=1S/C18H24Br3N7/c1-10-16(19)13(4)26(22-10)7-25(8-27-14(5)17(20)11(2)23-27)9-28-15(6)18(21)12(3)24-28/h7-9H2,1-6H3
InChIKeyICUUHFCZJKVXMF-UHFFFAOYSA-N
XLogP4.99
TPSA56.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.15
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-bis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]methanamine?
The IUPAC name of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-bis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]methanamine (CID 102357784) is 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-bis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]methanamine.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-bis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]methanamine?
The canonical SMILES for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-bis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]methanamine is Cc1nn(CN(Cn2nc(C)c(Br)c2C)Cn2nc(C)c(Br)c2C)c(C)c1Br.
What is the InChIKey of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-bis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]methanamine?
The InChIKey is ICUUHFCZJKVXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Br3N7/c1-10-16(19)13(4)26(22-10)7-25(8-27-14(5)17(20)11(2)23-27)9-28-15(6)18(21)12(3)24-28/h7-9H2,1-6H3.
What are the key properties of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-bis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]methanamine?
1-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-bis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]methanamine has a molecular weight of 578.15 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-bis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]methanamine is sourced from PubChem (CID 102357784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).