[2-(butan-2-ylamino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate

C16H18BrN3O3 — CID 46818452

IUPAC[2-(butan-2-ylamino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
SMILESCCC(C)NC(=O)COC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C16H18BrN3O3/c1-3-10(2)18-15(21)9-23-16(22)14-8-13(19-20-14)11-4-6-12(17)7-5-11/h4-8,10H,3,9H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyDPEJGLHRMWHYSW-UHFFFAOYSA-N
MW380.24 g/mol
LogP2.91
Rot. Bonds6

About [2-(butan-2-ylamino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate

[2-(butan-2-ylamino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 46818452) has the molecular formula C16H18BrN3O3 and a molecular weight of 380.24 g/mol. Its IUPAC name is [2-(butan-2-ylamino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(butan-2-ylamino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
PubChem CID46818452
Molecular FormulaC16H18BrN3O3
Molecular Weight380.24 g/mol
Exact Mass379.05
IUPAC Name[2-(butan-2-ylamino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
SMILESCCC(C)NC(=O)COC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C16H18BrN3O3/c1-3-10(2)18-15(21)9-23-16(22)14-8-13(19-20-14)11-4-6-12(17)7-5-11/h4-8,10H,3,9H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyDPEJGLHRMWHYSW-UHFFFAOYSA-N
XLogP2.91
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 46818490
propyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 35607819
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate
CID 18092590
(4-bromophenyl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 155931741
[2-(3-fluoroanilino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 32845913
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7950545
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7950546
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 46818683
2-(4-bromophenoxy)-N-[(2S)-butan-2-yl]acetamide
CID 888398
3-(4-bromophenyl)-N-methyl-N-(2-methylbutyl)-1H-pyrazole-5-carboxamide
CID 86936191
[2-(butan-2-ylamino)-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate
CID 18192441
[2-(4-bromoanilino)-2-oxoethyl] 3-(furan-3-yl)-1H-pyrazole-5-carboxylate
CID 167820262

Frequently Asked Questions

What is the IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate (CID 46818452) is [2-(butan-2-ylamino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for [2-(butan-2-ylamino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for [2-(butan-2-ylamino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate is CCC(C)NC(=O)COC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of [2-(butan-2-ylamino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is DPEJGLHRMWHYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3/c1-3-10(2)18-15(21)9-23-16(22)14-8-13(19-20-14)11-4-6-12(17)7-5-11/h4-8,10H,3,9H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of [2-(butan-2-ylamino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
[2-(butan-2-ylamino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 380.24 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butan-2-ylamino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 46818452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).