N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-ethylphenyl)methanamine

C16H22BrN3 — CID 106899626

IUPACN-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-ethylphenyl)methanamine
SMILESCCc1ccc(CNCc2c(Br)c(C)nn2CC)cc1
InChIInChI=1S/C16H22BrN3/c1-4-13-6-8-14(9-7-13)10-18-11-15-16(17)12(3)19-20(15)5-2/h6-9,18H,4-5,10-11H2,1-3H3
InChIKeyBCGLBEKWAYKUIL-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.83
Rot. Bonds6

About N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-ethylphenyl)methanamine

N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-ethylphenyl)methanamine (PubChem CID 106899626) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-ethylphenyl)methanamine.

Molecular Properties

Compound NameN-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-ethylphenyl)methanamine
PubChem CID106899626
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC NameN-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-ethylphenyl)methanamine
SMILESCCc1ccc(CNCc2c(Br)c(C)nn2CC)cc1
InChIInChI=1S/C16H22BrN3/c1-4-13-6-8-14(9-7-13)10-18-11-15-16(17)12(3)19-20(15)5-2/h6-9,18H,4-5,10-11H2,1-3H3
InChIKeyBCGLBEKWAYKUIL-UHFFFAOYSA-N
XLogP3.83
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 ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-[4-(chloromethyl)phenyl]methanamine
CID 107233054
5-bromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pentan-1-amine
CID 107320488
2,6-dibromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline
CID 107598752
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 113293848
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-methylhexan-1-amine
CID 113287461
[1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(4-methylphenyl)propan-2-yl]hydrazine
CID 105211273
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82724430
(1R)-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-bromophenyl)ethanamine
CID 81359395
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine
CID 80584498
1-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 106759550
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-(cyclopropylmethoxy)ethanamine
CID 114097857
4-bromo-1,5-diethyl-3-methylpyrazole;(6S)-3,6-dimethyloctane
CID 142228574

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-ethylphenyl)methanamine?
The IUPAC name of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-ethylphenyl)methanamine (CID 106899626) is N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-ethylphenyl)methanamine.
What is the SMILES notation for N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-ethylphenyl)methanamine?
The canonical SMILES for N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-ethylphenyl)methanamine is CCc1ccc(CNCc2c(Br)c(C)nn2CC)cc1.
What is the InChIKey of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-ethylphenyl)methanamine?
The InChIKey is BCGLBEKWAYKUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-4-13-6-8-14(9-7-13)10-18-11-15-16(17)12(3)19-20(15)5-2/h6-9,18H,4-5,10-11H2,1-3H3.
What are the key properties of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-ethylphenyl)methanamine?
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-ethylphenyl)methanamine has a molecular weight of 336.28 g/mol, XLogP of 3.83, 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-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-ethylphenyl)methanamine is sourced from PubChem (CID 106899626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).