4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-tert-butyl-3-methylbutan-1-amine

C15H28BrN3 — CID 81018972

IUPAC4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-tert-butyl-3-methylbutan-1-amine
SMILESCCn1nc(C)c(Br)c1CC(C)CCNC(C)(C)C
InChIInChI=1S/C15H28BrN3/c1-7-19-13(14(16)12(3)18-19)10-11(2)8-9-17-15(4,5)6/h11,17H,7-10H2,1-6H3
InChIKeyDMGFYWDMECMPAB-UHFFFAOYSA-N
MW330.31 g/mol
LogP3.93
Rot. Bonds6

About 4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-tert-butyl-3-methylbutan-1-amine

4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-tert-butyl-3-methylbutan-1-amine (PubChem CID 81018972) has the molecular formula C15H28BrN3 and a molecular weight of 330.31 g/mol. Its IUPAC name is 4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-tert-butyl-3-methylbutan-1-amine.

Molecular Properties

Compound Name4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-tert-butyl-3-methylbutan-1-amine
PubChem CID81018972
Molecular FormulaC15H28BrN3
Molecular Weight330.31 g/mol
Exact Mass329.15
IUPAC Name4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-tert-butyl-3-methylbutan-1-amine
SMILESCCn1nc(C)c(Br)c1CC(C)CCNC(C)(C)C
InChIInChI=1S/C15H28BrN3/c1-7-19-13(14(16)12(3)18-19)10-11(2)8-9-17-15(4,5)6/h11,17H,7-10H2,1-6H3
InChIKeyDMGFYWDMECMPAB-UHFFFAOYSA-N
XLogP3.93
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-ethyl-3,3-dimethylbutan-1-amine
CID 83139794
4-bromo-1,5-diethyl-3-methylpyrazole;(6S)-3,6-dimethyloctane
CID 142228574
4-bromo-5-[3-bromo-2-(bromomethyl)propyl]-1-ethyl-3-methylpyrazole
CID 79453099
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-methoxyhexan-2-ol
CID 105107193
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]propane-1,3-diol
CID 79450163
4-bromo-5-[2-(chloromethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole
CID 66033406
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-amine
CID 104998240
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)-N-methyl-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
CID 105159659
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxy-N,3-dimethylbutan-2-amine
CID 116726553
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,4-dimethylpentan-3-ol
CID 112743442
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82724430

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-tert-butyl-3-methylbutan-1-amine?
The IUPAC name of 4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-tert-butyl-3-methylbutan-1-amine (CID 81018972) is 4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-tert-butyl-3-methylbutan-1-amine.
What is the SMILES notation for 4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-tert-butyl-3-methylbutan-1-amine?
The canonical SMILES for 4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-tert-butyl-3-methylbutan-1-amine is CCn1nc(C)c(Br)c1CC(C)CCNC(C)(C)C.
What is the InChIKey of 4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-tert-butyl-3-methylbutan-1-amine?
The InChIKey is DMGFYWDMECMPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28BrN3/c1-7-19-13(14(16)12(3)18-19)10-11(2)8-9-17-15(4,5)6/h11,17H,7-10H2,1-6H3.
What are the key properties of 4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-tert-butyl-3-methylbutan-1-amine?
4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-tert-butyl-3-methylbutan-1-amine has a molecular weight of 330.31 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-tert-butyl-3-methylbutan-1-amine is sourced from PubChem (CID 81018972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).