N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine

C16H22BrN3 — CID 114646982

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)cc1)c1c(Br)cnn1CC
InChIInChI=1S/C16H22BrN3/c1-4-10-18-15(13-8-6-12(3)7-9-13)16-14(17)11-19-20(16)5-2/h6-9,11,15,18H,4-5,10H2,1-3H3
InChIKeyNPFHSVGDVBUXRR-UHFFFAOYSA-N
MW336.28 g/mol
LogP4.06
Rot. Bonds6

About N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine

N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine (PubChem CID 114646982) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine
PubChem CID114646982
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)cc1)c1c(Br)cnn1CC
InChIInChI=1S/C16H22BrN3/c1-4-10-18-15(13-8-6-12(3)7-9-13)16-14(17)11-19-20(16)5-2/h6-9,11,15,18H,4-5,10H2,1-3H3
InChIKeyNPFHSVGDVBUXRR-UHFFFAOYSA-N
XLogP4.06
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 105040135
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine
CID 114646986
N-[(1-ethyl-4-methoxypyrazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine
CID 114646984
N-[(4-bromo-1-ethylpyrazol-5-yl)-(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 114656392
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,6-difluorophenyl)methyl]propan-1-amine
CID 114657636
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2-bromofuran-3-yl)methyl]propan-1-amine
CID 106858618
N-[(4-bromo-1-methylpyrazol-5-yl)-(4-methoxyphenyl)methyl]propan-1-amine
CID 114646039
N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 105039919
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine
CID 105182987
4-[(4-bromo-1-methylpyrazol-5-yl)-(propylamino)methyl]-N,N-dimethylaniline
CID 105189780
N-[1-(4-bromo-1-ethylpyrazol-5-yl)-2,2-difluoroethyl]propan-1-amine
CID 103517116
N-[(4-chloro-1-ethylpyrazol-5-yl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 105183147

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine (CID 114646982) is N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine is CCCNC(c1ccc(C)cc1)c1c(Br)cnn1CC.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine?
The InChIKey is NPFHSVGDVBUXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-4-10-18-15(13-8-6-12(3)7-9-13)16-14(17)11-19-20(16)5-2/h6-9,11,15,18H,4-5,10H2,1-3H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine?
N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine has a molecular weight of 336.28 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 114646982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).