propan-2-yl 4-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate

C16H18BrN3O3 — CID 1316580

IUPACpropan-2-yl 4-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate
SMILESCCn1ncc(Br)c1C(=O)Nc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C16H18BrN3O3/c1-4-20-14(13(17)9-18-20)15(21)19-12-7-5-11(6-8-12)16(22)23-10(2)3/h5-10H,4H2,1-3H3,(H,19,21)
InChIKeyPQCYGOOWNHMIIA-UHFFFAOYSA-N
MW380.24 g/mol
LogP3.48
Rot. Bonds5

About propan-2-yl 4-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate

propan-2-yl 4-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate (PubChem CID 1316580) has the molecular formula C16H18BrN3O3 and a molecular weight of 380.24 g/mol. Its IUPAC name is propan-2-yl 4-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate
PubChem CID1316580
Molecular FormulaC16H18BrN3O3
Molecular Weight380.24 g/mol
Exact Mass379.05
IUPAC Namepropan-2-yl 4-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate
SMILESCCn1ncc(Br)c1C(=O)Nc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C16H18BrN3O3/c1-4-20-14(13(17)9-18-20)15(21)19-12-7-5-11(6-8-12)16(22)23-10(2)3/h5-10H,4H2,1-3H3,(H,19,21)
InChIKeyPQCYGOOWNHMIIA-UHFFFAOYSA-N
XLogP3.48
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate?
The IUPAC name of propan-2-yl 4-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate (CID 1316580) is propan-2-yl 4-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate?
The canonical SMILES for propan-2-yl 4-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate is CCn1ncc(Br)c1C(=O)Nc1ccc(C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 4-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate?
The InChIKey is PQCYGOOWNHMIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3/c1-4-20-14(13(17)9-18-20)15(21)19-12-7-5-11(6-8-12)16(22)23-10(2)3/h5-10H,4H2,1-3H3,(H,19,21).
What are the key properties of propan-2-yl 4-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate?
propan-2-yl 4-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate has a molecular weight of 380.24 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 1316580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).