1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-dimethoxy-N-methylethanamine

C12H23BrN4O2 — CID 114657541

IUPAC1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-dimethoxy-N-methylethanamine
SMILESCNC(c1c(Br)cnn1CCN(C)C)C(OC)OC
InChIInChI=1S/C12H23BrN4O2/c1-14-10(12(18-4)19-5)11-9(13)8-15-17(11)7-6-16(2)3/h8,10,12,14H,6-7H2,1-5H3
InChIKeyPKDADTQUQGPBDJ-UHFFFAOYSA-N
MW335.25 g/mol
LogP1.09
Rot. Bonds8

About 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-dimethoxy-N-methylethanamine

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-dimethoxy-N-methylethanamine (PubChem CID 114657541) has the molecular formula C12H23BrN4O2 and a molecular weight of 335.25 g/mol. Its IUPAC name is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-dimethoxy-N-methylethanamine.

Molecular Properties

Compound Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-dimethoxy-N-methylethanamine
PubChem CID114657541
Molecular FormulaC12H23BrN4O2
Molecular Weight335.25 g/mol
Exact Mass334.10
IUPAC Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-dimethoxy-N-methylethanamine
SMILESCNC(c1c(Br)cnn1CCN(C)C)C(OC)OC
InChIInChI=1S/C12H23BrN4O2/c1-14-10(12(18-4)19-5)11-9(13)8-15-17(11)7-6-16(2)3/h8,10,12,14H,6-7H2,1-5H3
InChIKeyPKDADTQUQGPBDJ-UHFFFAOYSA-N
XLogP1.09
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N,2-dimethylpropan-1-amine
CID 114647581
2-[4-bromo-5-(1-hydrazinyl-2-methoxypropyl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 105246875
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-N-methylhexan-1-amine
CID 105041007
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-2-methoxy-N-methylbutan-1-amine
CID 114661716
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methoxy-N,3-dimethylbutan-1-amine
CID 105183405
2-[4-bromo-5-[(1-methoxycyclobutyl)-(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114660931
N-[1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-difluoroethyl]propan-1-amine
CID 103517124
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-N,2-dimethylbutan-1-amine
CID 114651696
2-[4-bromo-5-[methylamino-(4-methylphenyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114646966
1-(4-bromo-1-propylpyrazol-5-yl)-N,2-dimethylbutan-1-amine
CID 114651699
3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-amine
CID 114666504
N-[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethyl]propan-1-amine
CID 114657566

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-dimethoxy-N-methylethanamine?
The IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-dimethoxy-N-methylethanamine (CID 114657541) is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-dimethoxy-N-methylethanamine.
What is the SMILES notation for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-dimethoxy-N-methylethanamine?
The canonical SMILES for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-dimethoxy-N-methylethanamine is CNC(c1c(Br)cnn1CCN(C)C)C(OC)OC.
What is the InChIKey of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-dimethoxy-N-methylethanamine?
The InChIKey is PKDADTQUQGPBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrN4O2/c1-14-10(12(18-4)19-5)11-9(13)8-15-17(11)7-6-16(2)3/h8,10,12,14H,6-7H2,1-5H3.
What are the key properties of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-dimethoxy-N-methylethanamine?
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-dimethoxy-N-methylethanamine has a molecular weight of 335.25 g/mol, XLogP of 1.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-dimethoxy-N-methylethanamine is sourced from PubChem (CID 114657541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).