N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]propan-1-amine

C14H21BrN4 — CID 66403138

IUPACN-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cccn1Cc1c(Br)c(C)nn1C
InChIInChI=1S/C14H21BrN4/c1-4-7-16-9-12-6-5-8-19(12)10-13-14(15)11(2)17-18(13)3/h5-6,8,16H,4,7,9-10H2,1-3H3
InChIKeyAPHYJZZNWRAJFQ-UHFFFAOYSA-N
MW325.25 g/mol
LogP2.84
Rot. Bonds6

About N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]propan-1-amine

N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]propan-1-amine (PubChem CID 66403138) has the molecular formula C14H21BrN4 and a molecular weight of 325.25 g/mol. Its IUPAC name is N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]propan-1-amine
PubChem CID66403138
Molecular FormulaC14H21BrN4
Molecular Weight325.25 g/mol
Exact Mass324.09
IUPAC NameN-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cccn1Cc1c(Br)c(C)nn1C
InChIInChI=1S/C14H21BrN4/c1-4-7-16-9-12-6-5-8-19(12)10-13-14(15)11(2)17-18(13)3/h5-6,8,16H,4,7,9-10H2,1-3H3
InChIKeyAPHYJZZNWRAJFQ-UHFFFAOYSA-N
XLogP2.84
TPSA34.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-2-amine
CID 66402797
N-[[1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine
CID 66401466
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde
CID 66408998
N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine
CID 66402832
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbothioamide
CID 114654226
N-[[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 66403720
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propylimidazol-2-one
CID 80582219
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylindole
CID 116620154
N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 79702544
3-[2-(propylaminomethyl)pyrrol-1-yl]propan-1-ol
CID 66401970
N-[[1-(methoxymethyl)pyrrol-2-yl]methyl]propan-1-amine
CID 66403728
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propylamino)propan-2-ol
CID 66040330

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]propan-1-amine (CID 66403138) is N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]propan-1-amine is CCCNCc1cccn1Cc1c(Br)c(C)nn1C.
What is the InChIKey of N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]propan-1-amine?
The InChIKey is APHYJZZNWRAJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4/c1-4-7-16-9-12-6-5-8-19(12)10-13-14(15)11(2)17-18(13)3/h5-6,8,16H,4,7,9-10H2,1-3H3.
What are the key properties of N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]propan-1-amine?
N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]propan-1-amine has a molecular weight of 325.25 g/mol, XLogP of 2.84, 6 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-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 66403138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).