N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine

C13H19BrN4 — CID 66405511

IUPACN-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine
SMILESCCNCc1ccn(Cc2c(Br)c(C)nn2C)c1
InChIInChI=1S/C13H19BrN4/c1-4-15-7-11-5-6-18(8-11)9-12-13(14)10(2)16-17(12)3/h5-6,8,15H,4,7,9H2,1-3H3
InChIKeyOYMKVRPSJFOPAP-UHFFFAOYSA-N
MW311.23 g/mol
LogP2.45
Rot. Bonds5

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

N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine (PubChem CID 66405511) has the molecular formula C13H19BrN4 and a molecular weight of 311.23 g/mol. Its IUPAC name is N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine
PubChem CID66405511
Molecular FormulaC13H19BrN4
Molecular Weight311.23 g/mol
Exact Mass310.08
IUPAC NameN-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine
SMILESCCNCc1ccn(Cc2c(Br)c(C)nn2C)c1
InChIInChI=1S/C13H19BrN4/c1-4-15-7-11-5-6-18(8-11)9-12-13(14)10(2)16-17(12)3/h5-6,8,15H,4,7,9H2,1-3H3
InChIKeyOYMKVRPSJFOPAP-UHFFFAOYSA-N
XLogP2.45
TPSA34.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]ethanone
CID 79107466
1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylmethanamine
CID 66405493
N-[[1-[(2-methyltetrazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 107045524
N-[[1-[(1-methylpyrazol-4-yl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 66404294
N-[[1-[(3-propylimidazol-4-yl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 66406746
1-(1-propylpyrrol-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 79236414
N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 66403138
N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]imidazol-4-yl]methyl]-2-methylpropan-1-amine
CID 106720013
1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
CID 79097692
1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-2-amine
CID 66406497
N-[(1-dodecylpyrrol-3-yl)methyl]ethanamine
CID 66404098
1-[1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylmethanamine
CID 66406726

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine (CID 66405511) is N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine is CCNCc1ccn(Cc2c(Br)c(C)nn2C)c1.
What is the InChIKey of N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine?
The InChIKey is OYMKVRPSJFOPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4/c1-4-15-7-11-5-6-18(8-11)9-12-13(14)10(2)16-17(12)3/h5-6,8,15H,4,7,9H2,1-3H3.
What are the key properties of N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine?
N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine has a molecular weight of 311.23 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine is sourced from PubChem (CID 66405511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).