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

C12H18BrN5 — CID 56785498

IUPACN-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
SMILESCc1nn(CN(C)Cc2cnn(C)c2)c(C)c1Br
InChIInChI=1S/C12H18BrN5/c1-9-12(13)10(2)18(15-9)8-16(3)6-11-5-14-17(4)7-11/h5,7H,6,8H2,1-4H3
InChIKeyDCJIUBNJHKKBRD-UHFFFAOYSA-N
MW312.22 g/mol
LogP2.09
Rot. Bonds4

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

N-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine (PubChem CID 56785498) has the molecular formula C12H18BrN5 and a molecular weight of 312.22 g/mol. Its IUPAC name is N-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine.

Molecular Properties

Compound NameN-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
PubChem CID56785498
Molecular FormulaC12H18BrN5
Molecular Weight312.22 g/mol
Exact Mass311.07
IUPAC NameN-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
SMILESCc1nn(CN(C)Cc2cnn(C)c2)c(C)c1Br
InChIInChI=1S/C12H18BrN5/c1-9-12(13)10(2)18(15-9)8-16(3)6-11-5-14-17(4)7-11/h5,7H,6,8H2,1-4H3
InChIKeyDCJIUBNJHKKBRD-UHFFFAOYSA-N
XLogP2.09
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine?
The IUPAC name of N-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine (CID 56785498) is N-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine.
What is the SMILES notation for N-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine?
The canonical SMILES for N-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine is Cc1nn(CN(C)Cc2cnn(C)c2)c(C)c1Br.
What is the InChIKey of N-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine?
The InChIKey is DCJIUBNJHKKBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN5/c1-9-12(13)10(2)18(15-9)8-16(3)6-11-5-14-17(4)7-11/h5,7H,6,8H2,1-4H3.
What are the key properties of N-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine?
N-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine has a molecular weight of 312.22 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine is sourced from PubChem (CID 56785498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).