ethyl N-[2-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]ethyl]carbamate

C17H21BrN4O3 — CID 56558959

IUPACethyl N-[2-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]ethyl]carbamate
SMILESCCOC(=O)NCCNC(=O)c1ccc(-n2nc(C)c(Br)c2C)cc1
InChIInChI=1S/C17H21BrN4O3/c1-4-25-17(24)20-10-9-19-16(23)13-5-7-14(8-6-13)22-12(3)15(18)11(2)21-22/h5-8H,4,9-10H2,1-3H3,(H,19,23)(H,20,24)
InChIKeyRGGVXLLRDZRFCD-UHFFFAOYSA-N
MW409.28 g/mol
LogP2.73
Rot. Bonds6

About ethyl N-[2-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]ethyl]carbamate

ethyl N-[2-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]ethyl]carbamate (PubChem CID 56558959) has the molecular formula C17H21BrN4O3 and a molecular weight of 409.28 g/mol. Its IUPAC name is ethyl N-[2-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]ethyl]carbamate
PubChem CID56558959
Molecular FormulaC17H21BrN4O3
Molecular Weight409.28 g/mol
Exact Mass408.08
IUPAC Nameethyl N-[2-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]ethyl]carbamate
SMILESCCOC(=O)NCCNC(=O)c1ccc(-n2nc(C)c(Br)c2C)cc1
InChIInChI=1S/C17H21BrN4O3/c1-4-25-17(24)20-10-9-19-16(23)13-5-7-14(8-6-13)22-12(3)15(18)11(2)21-22/h5-8H,4,9-10H2,1-3H3,(H,19,23)(H,20,24)
InChIKeyRGGVXLLRDZRFCD-UHFFFAOYSA-N
XLogP2.73
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(propanoylamino)phenyl]benzamide
CID 55787983
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 55606385
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(6-methyl-2-pyridinyl)methyl]benzamide
CID 87041619
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 33138536
ethyl 4-bromo-5-methyl-1-[4-(4-phenylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46082381
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide
CID 55692811
ethyl 4-bromo-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxylate
CID 46082575
3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]propanoic acid
CID 119233026
2-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]-propylamino]acetic acid
CID 119205381
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55953250
1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-butylurea
CID 35281038
[4-[2-(ethoxycarbonylamino)ethylcarbamoyl]phenyl] ethyl carbonate
CID 108570522

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]ethyl]carbamate (CID 56558959) is ethyl N-[2-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]ethyl]carbamate is CCOC(=O)NCCNC(=O)c1ccc(-n2nc(C)c(Br)c2C)cc1.
What is the InChIKey of ethyl N-[2-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]ethyl]carbamate?
The InChIKey is RGGVXLLRDZRFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O3/c1-4-25-17(24)20-10-9-19-16(23)13-5-7-14(8-6-13)22-12(3)15(18)11(2)21-22/h5-8H,4,9-10H2,1-3H3,(H,19,23)(H,20,24).
What are the key properties of ethyl N-[2-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]ethyl]carbamate?
ethyl N-[2-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]ethyl]carbamate has a molecular weight of 409.28 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]ethyl]carbamate is sourced from PubChem (CID 56558959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).