2-[4-bromo-5-[methylamino-(4-methylphenyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine

C16H23BrN4 — CID 114646966

IUPAC2-[4-bromo-5-[methylamino-(4-methylphenyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCNC(c1ccc(C)cc1)c1c(Br)cnn1CCN(C)C
InChIInChI=1S/C16H23BrN4/c1-12-5-7-13(8-6-12)15(18-2)16-14(17)11-19-21(16)10-9-20(3)4/h5-8,11,15,18H,9-10H2,1-4H3
InChIKeyIGKSOGQDMBKBBI-UHFFFAOYSA-N
MW351.29 g/mol
LogP2.82
Rot. Bonds6

About 2-[4-bromo-5-[methylamino-(4-methylphenyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine

2-[4-bromo-5-[methylamino-(4-methylphenyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 114646966) has the molecular formula C16H23BrN4 and a molecular weight of 351.29 g/mol. Its IUPAC name is 2-[4-bromo-5-[methylamino-(4-methylphenyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-bromo-5-[methylamino-(4-methylphenyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
PubChem CID114646966
Molecular FormulaC16H23BrN4
Molecular Weight351.29 g/mol
Exact Mass350.11
IUPAC Name2-[4-bromo-5-[methylamino-(4-methylphenyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCNC(c1ccc(C)cc1)c1c(Br)cnn1CCN(C)C
InChIInChI=1S/C16H23BrN4/c1-12-5-7-13(8-6-12)15(18-2)16-14(17)11-19-21(16)10-9-20(3)4/h5-8,11,15,18H,9-10H2,1-4H3
InChIKeyIGKSOGQDMBKBBI-UHFFFAOYSA-N
XLogP2.82
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-bromo-5-[methylamino-(3-methyl-2-pyridinyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114648991
2-[4-chloro-5-[methylamino-(6-methyl-3-pyridinyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 105182397
2-[4-bromo-5-[methylamino(pyrazin-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114648082
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(4-bromophenyl)-N-methylmethanamine
CID 114646225
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N,2-dimethylpropan-1-amine
CID 114647581
1-(4-bromo-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine
CID 106849013
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-dimethoxy-N-methylethanamine
CID 114657541
2-[4-bromo-5-[(2-bromophenyl)-hydrazinylmethyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 105208582
2-[5-[amino-(2-bromo-5-methylphenyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine
CID 105041131
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-bromo-3-methylphenyl)methanol
CID 114637331
2-[4-chloro-5-[methylamino-(5-methylfuran-3-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 105038992
2-[5-[amino-(4-chloro-3-methylphenyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine
CID 105041034

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-[methylamino-(4-methylphenyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-bromo-5-[methylamino-(4-methylphenyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine (CID 114646966) is 2-[4-bromo-5-[methylamino-(4-methylphenyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-bromo-5-[methylamino-(4-methylphenyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-bromo-5-[methylamino-(4-methylphenyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine is CNC(c1ccc(C)cc1)c1c(Br)cnn1CCN(C)C.
What is the InChIKey of 2-[4-bromo-5-[methylamino-(4-methylphenyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is IGKSOGQDMBKBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4/c1-12-5-7-13(8-6-12)15(18-2)16-14(17)11-19-21(16)10-9-20(3)4/h5-8,11,15,18H,9-10H2,1-4H3.
What are the key properties of 2-[4-bromo-5-[methylamino-(4-methylphenyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine?
2-[4-bromo-5-[methylamino-(4-methylphenyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 351.29 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-[methylamino-(4-methylphenyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 114646966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).