1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-amine

C14H18BrN3O — CID 55110538

IUPAC1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-amine
SMILESCCC(N)c1cnn(Cc2cc(Br)ccc2OC)c1
InChIInChI=1S/C14H18BrN3O/c1-3-13(16)11-7-17-18(9-11)8-10-6-12(15)4-5-14(10)19-2/h4-7,9,13H,3,8,16H2,1-2H3
InChIKeyKVESVDZBVRFMFH-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.11
Rot. Bonds5

About 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-amine

1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-amine (PubChem CID 55110538) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-amine
PubChem CID55110538
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-amine
SMILESCCC(N)c1cnn(Cc2cc(Br)ccc2OC)c1
InChIInChI=1S/C14H18BrN3O/c1-3-13(16)11-7-17-18(9-11)8-10-6-12(15)4-5-14(10)19-2/h4-7,9,13H,3,8,16H2,1-2H3
InChIKeyKVESVDZBVRFMFH-UHFFFAOYSA-N
XLogP3.11
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(2-bromophenyl)methyl]pyrazol-4-yl]propan-1-amine
CID 55110447
1-[(5-bromo-2-methoxyphenyl)methyl]-3-iodo-4-methylpyrazole
CID 79787179
4-(1-bromoethyl)-1-[(5-bromo-2-methoxyphenyl)methyl]triazole
CID 81449354
1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]propan-1-amine
CID 62730081
1-(4-bromo-2-methoxyphenyl)-2-(5-bromo-2-methoxyphenyl)ethanamine
CID 115817615
1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-ol
CID 79105735
2-(5-bromo-2-methoxyphenyl)-1-(4-iodophenyl)ethanamine
CID 115816754
1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]propan-1-amine
CID 62729897
1-(5-bromo-2-methoxyphenyl)propan-2-amine
CID 43141128
(1R)-1-(3-bromo-4-methoxyphenyl)propan-1-amine
CID 28881228
N-[(4-bromo-2-methoxyphenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 115816130
2-(5-bromo-2-methoxyphenyl)-1-(2-methylpyrazol-3-yl)ethanamine
CID 105110600

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-amine?
The IUPAC name of 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-amine (CID 55110538) is 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-amine.
What is the SMILES notation for 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-amine?
The canonical SMILES for 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-amine is CCC(N)c1cnn(Cc2cc(Br)ccc2OC)c1.
What is the InChIKey of 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-amine?
The InChIKey is KVESVDZBVRFMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-3-13(16)11-7-17-18(9-11)8-10-6-12(15)4-5-14(10)19-2/h4-7,9,13H,3,8,16H2,1-2H3.
What are the key properties of 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-amine?
1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-amine has a molecular weight of 324.22 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-amine is sourced from PubChem (CID 55110538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).