1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide

C16H19BrClN3O3 — CID 19274914

IUPAC1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide
SMILESCCOCCCNC(=O)c1ccn(COc2ccc(Br)cc2Cl)n1
InChIInChI=1S/C16H19BrClN3O3/c1-2-23-9-3-7-19-16(22)14-6-8-21(20-14)11-24-15-5-4-12(17)10-13(15)18/h4-6,8,10H,2-3,7,9,11H2,1H3,(H,19,22)
InChIKeyIJGHROIAQIHVCU-UHFFFAOYSA-N
MW416.70 g/mol
LogP3.49
Rot. Bonds9

About 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide

1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide (PubChem CID 19274914) has the molecular formula C16H19BrClN3O3 and a molecular weight of 416.70 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide
PubChem CID19274914
Molecular FormulaC16H19BrClN3O3
Molecular Weight416.70 g/mol
Exact Mass415.03
IUPAC Name1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide
SMILESCCOCCCNC(=O)c1ccn(COc2ccc(Br)cc2Cl)n1
InChIInChI=1S/C16H19BrClN3O3/c1-2-23-9-3-7-19-16(22)14-6-8-21(20-14)11-24-15-5-4-12(17)10-13(15)18/h4-6,8,10H,2-3,7,9,11H2,1H3,(H,19,22)
InChIKeyIJGHROIAQIHVCU-UHFFFAOYSA-N
XLogP3.49
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.70
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-bromo-4-chlorophenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide
CID 19274612
1-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylpyrazole-3-carboxamide
CID 19274911
1-[(2,5-dimethylphenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide
CID 19272997
1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbohydrazide
CID 7017684
1-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]pyrazole-3-carboxamide
CID 19274844
1-[(4-bromo-2-chlorophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19274760
N-(3-ethoxypropyl)-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269479
1-[(4-tert-butylphenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide
CID 19273902
4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19274897
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
CID 19272652
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide
CID 19274648
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrazole-3-carboxamide
CID 19393571

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide (CID 19274914) is 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide is CCOCCCNC(=O)c1ccn(COc2ccc(Br)cc2Cl)n1.
What is the InChIKey of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide?
The InChIKey is IJGHROIAQIHVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClN3O3/c1-2-23-9-3-7-19-16(22)14-6-8-21(20-14)11-24-15-5-4-12(17)10-13(15)18/h4-6,8,10H,2-3,7,9,11H2,1H3,(H,19,22).
What are the key properties of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide?
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide has a molecular weight of 416.70 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19274914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).