N-[(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]propan-1-amine

C15H19Br2N3O — CID 105053991

IUPACN-[(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)c(Br)c1)c1c(Br)cnn1C
InChIInChI=1S/C15H19Br2N3O/c1-4-7-18-14(15-12(17)9-19-20(15)2)10-5-6-13(21-3)11(16)8-10/h5-6,8-9,14,18H,4,7H2,1-3H3
InChIKeyWWFBMQBOVGCAEH-UHFFFAOYSA-N
MW417.15 g/mol
LogP4.04
Rot. Bonds6

About N-[(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]propan-1-amine

N-[(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]propan-1-amine (PubChem CID 105053991) has the molecular formula C15H19Br2N3O and a molecular weight of 417.15 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]propan-1-amine
PubChem CID105053991
Molecular FormulaC15H19Br2N3O
Molecular Weight417.15 g/mol
Exact Mass414.99
IUPAC NameN-[(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)c(Br)c1)c1c(Br)cnn1C
InChIInChI=1S/C15H19Br2N3O/c1-4-7-18-14(15-12(17)9-19-20(15)2)10-5-6-13(21-3)11(16)8-10/h5-6,8-9,14,18H,4,7H2,1-3H3
InChIKeyWWFBMQBOVGCAEH-UHFFFAOYSA-N
XLogP4.04
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.15
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-1-methylpyrazol-5-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 105053912
N-[(4-bromo-1-methylpyrazol-5-yl)-(4-methoxyphenyl)methyl]propan-1-amine
CID 114646039
N-[(3-bromo-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 115858444
N-[(4-bromo-3-chlorophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine
CID 105047345
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]propan-1-amine
CID 103216485
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-iodophenyl)methyl]propan-1-amine
CID 105054033
N-[(3-bromo-4-methoxyphenyl)-(4-bromophenyl)methyl]propan-1-amine
CID 43493875
N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methylfuran-3-yl)methyl]propan-1-amine
CID 105054085
4-[(4-bromo-1-methylpyrazol-5-yl)-(propylamino)methyl]-N,N-dimethylaniline
CID 105189780
1-(3-bromo-4-methoxyphenyl)-1-(4-bromo-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 105041426
(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methanamine
CID 105054199
N-[(3-bromo-4-methoxyphenyl)-(3-methylphenyl)methyl]propan-1-amine
CID 43493872

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]propan-1-amine (CID 105053991) is N-[(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]propan-1-amine is CCCNC(c1ccc(OC)c(Br)c1)c1c(Br)cnn1C.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]propan-1-amine?
The InChIKey is WWFBMQBOVGCAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2N3O/c1-4-7-18-14(15-12(17)9-19-20(15)2)10-5-6-13(21-3)11(16)8-10/h5-6,8-9,14,18H,4,7H2,1-3H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]propan-1-amine?
N-[(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]propan-1-amine has a molecular weight of 417.15 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 105053991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).