1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-2-methoxy-N-methylbutan-1-amine

C15H29BrN4O — CID 114661716

IUPAC1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-2-methoxy-N-methylbutan-1-amine
SMILESCCC(CC)(OC)C(NC)c1c(Br)cnn1CCN(C)C
InChIInChI=1S/C15H29BrN4O/c1-7-15(8-2,21-6)14(17-3)13-12(16)11-18-20(13)10-9-19(4)5/h11,14,17H,7-10H2,1-6H3
InChIKeyRPYTVEZRZIPNNF-UHFFFAOYSA-N
MW361.33 g/mol
LogP2.67
Rot. Bonds9

About 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-2-methoxy-N-methylbutan-1-amine

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-2-methoxy-N-methylbutan-1-amine (PubChem CID 114661716) has the molecular formula C15H29BrN4O and a molecular weight of 361.33 g/mol. Its IUPAC name is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-2-methoxy-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-2-methoxy-N-methylbutan-1-amine
PubChem CID114661716
Molecular FormulaC15H29BrN4O
Molecular Weight361.33 g/mol
Exact Mass360.15
IUPAC Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-2-methoxy-N-methylbutan-1-amine
SMILESCCC(CC)(OC)C(NC)c1c(Br)cnn1CCN(C)C
InChIInChI=1S/C15H29BrN4O/c1-7-15(8-2,21-6)14(17-3)13-12(16)11-18-20(13)10-9-19(4)5/h11,14,17H,7-10H2,1-6H3
InChIKeyRPYTVEZRZIPNNF-UHFFFAOYSA-N
XLogP2.67
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethyl-2-methoxy-2-methylpropan-1-amine
CID 114657427
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-dimethoxy-N-methylethanamine
CID 114657541
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethoxy-2-ethylbutan-1-amine
CID 114661659
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N,2-dimethylpropan-1-amine
CID 114647581
1-(4-chloro-1-propylpyrazol-5-yl)-2-ethyl-2-methoxy-N-methylbutan-1-amine
CID 114661709
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methoxy-N,3-dimethylbutan-1-amine
CID 105183405
1-(4-bromo-1-methylpyrazol-5-yl)-2-methoxy-N,2-dimethylbutan-1-amine
CID 114661565
2-[4-bromo-5-[(1-methoxycyclobutyl)-(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114660931
1-(4-bromo-1-propylpyrazol-5-yl)-2-ethyl-2-methoxybutan-1-ol
CID 114645774
2-[4-bromo-5-(2-tert-butylsulfanyl-1-hydrazinylethyl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 105226390
2-[4-bromo-5-(1-hydrazinyl-2-methoxypropyl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 105246875
2-[4-bromo-5-[methylamino-(4-methylphenyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114646966

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-2-methoxy-N-methylbutan-1-amine?
The IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-2-methoxy-N-methylbutan-1-amine (CID 114661716) is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-2-methoxy-N-methylbutan-1-amine.
What is the SMILES notation for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-2-methoxy-N-methylbutan-1-amine?
The canonical SMILES for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-2-methoxy-N-methylbutan-1-amine is CCC(CC)(OC)C(NC)c1c(Br)cnn1CCN(C)C.
What is the InChIKey of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-2-methoxy-N-methylbutan-1-amine?
The InChIKey is RPYTVEZRZIPNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29BrN4O/c1-7-15(8-2,21-6)14(17-3)13-12(16)11-18-20(13)10-9-19(4)5/h11,14,17H,7-10H2,1-6H3.
What are the key properties of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-2-methoxy-N-methylbutan-1-amine?
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-2-methoxy-N-methylbutan-1-amine has a molecular weight of 361.33 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-2-methoxy-N-methylbutan-1-amine is sourced from PubChem (CID 114661716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).