propan-2-yl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate

C16H18BrN3O3 — CID 1226242

IUPACpropan-2-yl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate
SMILESCCn1cc(Br)c(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)n1
InChIInChI=1S/C16H18BrN3O3/c1-4-20-9-13(17)14(19-20)15(21)18-12-7-5-11(6-8-12)16(22)23-10(2)3/h5-10H,4H2,1-3H3,(H,18,21)
InChIKeyWQWLONZWDUAUJC-UHFFFAOYSA-N
MW380.24 g/mol
LogP3.48
Rot. Bonds5

About propan-2-yl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate

propan-2-yl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate (PubChem CID 1226242) 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-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate
PubChem CID1226242
Molecular FormulaC16H18BrN3O3
Molecular Weight380.24 g/mol
Exact Mass379.05
IUPAC Namepropan-2-yl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate
SMILESCCn1cc(Br)c(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)n1
InChIInChI=1S/C16H18BrN3O3/c1-4-20-9-13(17)14(19-20)15(21)18-12-7-5-11(6-8-12)16(22)23-10(2)3/h5-10H,4H2,1-3H3,(H,18,21)
InChIKeyWQWLONZWDUAUJC-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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Related Compounds

ethyl 4-[({[(4-bromo-1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}carbothioyl)amino]benzoate
CID 1225939
4-[(2-Ethyl-2H-pyrazole-3-carbonyl)-amino]-benzoic acid isopropyl ester
CID 841888
methyl 4-[({[(4-bromo-1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}carbothioyl)amino]benzoate
CID 994540
butyl 4-[({[(4-bromo-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}carbothioyl)amino]benzoate
CID 1764318
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 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
isopropyl 4-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 1316580
Ethyl 4-[3-(4-methylphenyl)-1-phenyl-1H-pyrazole-4-amido]benzoate
CID 1342829
Ethyl 4-[3-(4-bromophenyl)-1-phenyl-1H-pyrazole-4-amido]benzoate
CID 2369370
Ethyl 4-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate
CID 5307715

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate?
The IUPAC name of propan-2-yl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate (CID 1226242) is propan-2-yl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate?
The canonical SMILES for propan-2-yl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate is CCn1cc(Br)c(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)n1.
What is the InChIKey of propan-2-yl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate?
The InChIKey is WQWLONZWDUAUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3/c1-4-20-9-13(17)14(19-20)15(21)18-12-7-5-11(6-8-12)16(22)23-10(2)3/h5-10H,4H2,1-3H3,(H,18,21).
What are the key properties of propan-2-yl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate?
propan-2-yl 4-[(4-bromo-1-ethylpyrazole-3-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-3-carbonyl)amino]benzoate is sourced from PubChem (CID 1226242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).