N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine

C17H30BrN3 — CID 107190949

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine
SMILESCCCNC(c1c(Br)cnn1CC)C1CCCCC1(C)C
InChIInChI=1S/C17H30BrN3/c1-5-11-19-15(13-9-7-8-10-17(13,3)4)16-14(18)12-20-21(16)6-2/h12-13,15,19H,5-11H2,1-4H3
InChIKeyLRLYOFBVWOWRHY-UHFFFAOYSA-N
MW356.35 g/mol
LogP4.92
Rot. Bonds6

About N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine

N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine (PubChem CID 107190949) has the molecular formula C17H30BrN3 and a molecular weight of 356.35 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine
PubChem CID107190949
Molecular FormulaC17H30BrN3
Molecular Weight356.35 g/mol
Exact Mass355.16
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine
SMILESCCCNC(c1c(Br)cnn1CC)C1CCCCC1(C)C
InChIInChI=1S/C17H30BrN3/c1-5-11-19-15(13-9-7-8-10-17(13,3)4)16-14(18)12-20-21(16)6-2/h12-13,15,19H,5-11H2,1-4H3
InChIKeyLRLYOFBVWOWRHY-UHFFFAOYSA-N
XLogP4.92
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine
CID 107191035
N-[(4-bromo-1-ethylpyrazol-5-yl)-(3-methylcyclopentyl)methyl]propan-1-amine
CID 114655683
N-[(4-bromophenyl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine
CID 107177481
N-[(2,2-dimethylcyclohexyl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 107188801
1-(4-bromo-1-ethylpyrazol-5-yl)-1-cyclopentyl-N-methylmethanamine
CID 114648216
N-[(2,2-dimethylcyclopentyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine
CID 107191174
[(4-bromo-1-ethylpyrazol-5-yl)-cyclopentylmethyl]hydrazine
CID 105204420
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 105040348
N-[(4-bromo-1-ethylpyrazol-5-yl)-(1-methoxycyclobutyl)methyl]propan-1-amine
CID 114660949
1-(4-bromo-1-methylpyrazol-5-yl)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine
CID 107191465
N-[(2,2-dimethylcyclohexyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
CID 107187920
N-[1-(4-bromo-1-ethylpyrazol-5-yl)-2,2-difluoroethyl]propan-1-amine
CID 103517116

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine (CID 107190949) is N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine is CCCNC(c1c(Br)cnn1CC)C1CCCCC1(C)C.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine?
The InChIKey is LRLYOFBVWOWRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BrN3/c1-5-11-19-15(13-9-7-8-10-17(13,3)4)16-14(18)12-20-21(16)6-2/h12-13,15,19H,5-11H2,1-4H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine?
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine has a molecular weight of 356.35 g/mol, XLogP of 4.92, 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)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine is sourced from PubChem (CID 107190949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).