methyl 2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzoate

C13H12BrN3O3 — CID 3244837

IUPACmethyl 2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1cc(Br)cn1
InChIInChI=1S/C13H12BrN3O3/c1-20-13(19)10-4-2-3-5-11(10)16-12(18)8-17-7-9(14)6-15-17/h2-7H,8H2,1H3,(H,16,18)
InChIKeyKUNPNTHUHNUTQE-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.07
Rot. Bonds4

About methyl 2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzoate

methyl 2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzoate (PubChem CID 3244837) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is methyl 2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzoate
PubChem CID3244837
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Namemethyl 2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1cc(Br)cn1
InChIInChI=1S/C13H12BrN3O3/c1-20-13(19)10-4-2-3-5-11(10)16-12(18)8-17-7-9(14)6-15-17/h2-7H,8H2,1H3,(H,16,18)
InChIKeyKUNPNTHUHNUTQE-UHFFFAOYSA-N
XLogP2.07
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-{[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}benzoate
CID 831891
isopropyl 4-{[(4-bromo-1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}benzoate
CID 1226242
methyl 2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 6466448
ethyl 4-{[(4-bromo-1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}benzoate
CID 1301789
Methyl 1-(2-phenylethyl)-4-(3-phenylpropanamido)-1H-pyrazole-3-carboxylate
CID 25009729
methyl 3-{[(1-methyl-1H-pyrazol-4-yl)carbonyl]amino}benzoate
CID 1223950
methyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}benzoate
CID 994072
methyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 2167889
methyl 2-({[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acetyl}amino)benzoate
CID 645386
2-[[(4-Methyl-1-pyrazolyl)-oxomethyl]amino]benzoic acid methyl ester
CID 971039
isopropyl 4-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 1316580
methyl 2-[({4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}carbonyl)amino]benzoate
CID 2206454

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzoate (CID 3244837) is methyl 2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cn1cc(Br)cn1.
What is the InChIKey of methyl 2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzoate?
The InChIKey is KUNPNTHUHNUTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-20-13(19)10-4-2-3-5-11(10)16-12(18)8-17-7-9(14)6-15-17/h2-7H,8H2,1H3,(H,16,18).
What are the key properties of methyl 2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzoate?
methyl 2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzoate has a molecular weight of 338.16 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 3244837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).