[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate

C17H20BrN3O3 — CID 55546783

IUPAC[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)N(C)Cc2ccccc2Br)n[nH]1
InChIInChI=1S/C17H20BrN3O3/c1-3-6-13-9-15(20-19-13)17(23)24-11-16(22)21(2)10-12-7-4-5-8-14(12)18/h4-5,7-9H,3,6,10-11H2,1-2H3,(H,19,20)
InChIKeyUYFUJNCGZQAPBZ-UHFFFAOYSA-N
MW394.27 g/mol
LogP2.94
Rot. Bonds7

About [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate

[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate (PubChem CID 55546783) has the molecular formula C17H20BrN3O3 and a molecular weight of 394.27 g/mol. Its IUPAC name is [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
PubChem CID55546783
Molecular FormulaC17H20BrN3O3
Molecular Weight394.27 g/mol
Exact Mass393.07
IUPAC Name[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)N(C)Cc2ccccc2Br)n[nH]1
InChIInChI=1S/C17H20BrN3O3/c1-3-6-13-9-15(20-19-13)17(23)24-11-16(22)21(2)10-12-7-4-5-8-14(12)18/h4-5,7-9H,3,6,10-11H2,1-2H3,(H,19,20)
InChIKeyUYFUJNCGZQAPBZ-UHFFFAOYSA-N
XLogP2.94
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] benzoate
CID 55319343
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55601702
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 16525603
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-bromothiophene-2-carboxylate
CID 55307176
2-O-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508594
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502577
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 55304114
5-[(2-bromophenyl)methyl]-1H-pyrazole-3-carboxylic acid
CID 115093063
3-(2-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylpropanamide
CID 55833713
quinolin-8-ylmethyl 5-propyl-1H-pyrazole-3-carboxylate
CID 55562186
N-[(2-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 16769580
N-[(2-bromophenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 60641092

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate?
The IUPAC name of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate (CID 55546783) is [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate is CCCc1cc(C(=O)OCC(=O)N(C)Cc2ccccc2Br)n[nH]1.
What is the InChIKey of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate?
The InChIKey is UYFUJNCGZQAPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3/c1-3-6-13-9-15(20-19-13)17(23)24-11-16(22)21(2)10-12-7-4-5-8-14(12)18/h4-5,7-9H,3,6,10-11H2,1-2H3,(H,19,20).
What are the key properties of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate?
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate has a molecular weight of 394.27 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 55546783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).