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

C17H17BrClN5O2 — CID 19274625

IUPAC1-[(2-bromo-4-chlorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide
SMILESO=C(NCCCn1cccn1)c1ccn(COc2ccc(Cl)cc2Br)n1
InChIInChI=1S/C17H17BrClN5O2/c18-14-11-13(19)3-4-16(14)26-12-24-10-5-15(22-24)17(25)20-6-1-8-23-9-2-7-21-23/h2-5,7,9-11H,1,6,8,12H2,(H,20,25)
InChIKeyPZTGVCBDVMKOBD-UHFFFAOYSA-N
MW438.71 g/mol
LogP3.35
Rot. Bonds8

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

1-[(2-bromo-4-chlorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide (PubChem CID 19274625) has the molecular formula C17H17BrClN5O2 and a molecular weight of 438.71 g/mol. Its IUPAC name is 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-bromo-4-chlorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide
PubChem CID19274625
Molecular FormulaC17H17BrClN5O2
Molecular Weight438.71 g/mol
Exact Mass437.03
IUPAC Name1-[(2-bromo-4-chlorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide
SMILESO=C(NCCCn1cccn1)c1ccn(COc2ccc(Cl)cc2Br)n1
InChIInChI=1S/C17H17BrClN5O2/c18-14-11-13(19)3-4-16(14)26-12-24-10-5-15(22-24)17(25)20-6-1-8-23-9-2-7-21-23/h2-5,7,9-11H,1,6,8,12H2,(H,20,25)
InChIKeyPZTGVCBDVMKOBD-UHFFFAOYSA-N
XLogP3.35
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.71
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,4-dichlorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide
CID 19270392
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide
CID 19274612
1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide
CID 19268893
1-[(2-bromo-4-chlorophenoxy)methyl]-N-pyridin-4-ylpyrazole-3-carboxamide
CID 19274382
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]pyrazole-3-carboxamide
CID 19274596
N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19282919
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19274591
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
CID 19274429
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(3-hydroxyphenyl)pyrazole-3-carboxamide
CID 19274639
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(1,5-dimethylpyrazol-4-yl)pyrazole-3-carboxamide
CID 4777025
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2,5-dimethylphenyl)pyrazole-3-carboxamide
CID 19274455
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-(2-ethylpyrazol-3-yl)ethyl]pyrazole-3-carboxamide
CID 19274585

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide (CID 19274625) is 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide is O=C(NCCCn1cccn1)c1ccn(COc2ccc(Cl)cc2Br)n1.
What is the InChIKey of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide?
The InChIKey is PZTGVCBDVMKOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClN5O2/c18-14-11-13(19)3-4-16(14)26-12-24-10-5-15(22-24)17(25)20-6-1-8-23-9-2-7-21-23/h2-5,7,9-11H,1,6,8,12H2,(H,20,25).
What are the key properties of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide?
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide has a molecular weight of 438.71 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19274625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).