2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)ethanamine

C12H20BrN3O — CID 55088130

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)ethanamine
SMILESCc1nn(CCNCC2CCCO2)c(C)c1Br
InChIInChI=1S/C12H20BrN3O/c1-9-12(13)10(2)16(15-9)6-5-14-8-11-4-3-7-17-11/h11,14H,3-8H2,1-2H3
InChIKeyCIUSHFRTRLEWMG-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.03
Rot. Bonds5

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)ethanamine

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)ethanamine (PubChem CID 55088130) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)ethanamine
PubChem CID55088130
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)ethanamine
SMILESCc1nn(CCNCC2CCCO2)c(C)c1Br
InChIInChI=1S/C12H20BrN3O/c1-9-12(13)10(2)16(15-9)6-5-14-8-11-4-3-7-17-11/h11,14H,3-8H2,1-2H3
InChIKeyCIUSHFRTRLEWMG-UHFFFAOYSA-N
XLogP2.03
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 19525400
2-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)ethanamine
CID 63106546
N-(oxolan-2-ylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 63104701
6-methyl-2-[2-(oxolan-2-ylmethylamino)ethyl]pyridazin-3-one
CID 55156072
N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]cyclopropanamine
CID 62130109
(2R)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]oxolane-2-carboxamide
CID 35284693
1-(oxolan-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 43180702
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 35327127
1,3,5-trimethyl-N-(oxolan-2-ylmethyl)pyrazol-4-amine
CID 82834331
5-bromo-3-methyl-1-[2-(oxolan-2-ylmethylamino)ethyl]pyridin-2-one
CID 83134085
2-[3,5-dimethyl-1-[2-(oxolan-2-yl)ethyl]pyrazol-4-yl]-N-ethylethanamine
CID 65165295
2-[2-(oxolan-2-ylmethylamino)ethyl]pyridazin-3-one
CID 62848753

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)ethanamine?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)ethanamine (CID 55088130) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)ethanamine?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)ethanamine is Cc1nn(CCNCC2CCCO2)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)ethanamine?
The InChIKey is CIUSHFRTRLEWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-9-12(13)10(2)16(15-9)6-5-14-8-11-4-3-7-17-11/h11,14H,3-8H2,1-2H3.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)ethanamine?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)ethanamine has a molecular weight of 302.22 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)ethanamine is sourced from PubChem (CID 55088130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).