1-[(4-bromo-2-chlorophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrazole-3-carboxamide

C17H17BrClN5O2 — CID 19393571

IUPAC1-[(4-bromo-2-chlorophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrazole-3-carboxamide
SMILESCc1nn(C)c(C)c1NC(=O)c1ccn(COc2ccc(Br)cc2Cl)n1
InChIInChI=1S/C17H17BrClN5O2/c1-10-16(11(2)23(3)21-10)20-17(25)14-6-7-24(22-14)9-26-15-5-4-12(18)8-13(15)19/h4-8H,9H2,1-3H3,(H,20,25)
InChIKeyUMKVZHJEXOXAJH-UHFFFAOYSA-N
MW438.71 g/mol
LogP3.94
Rot. Bonds5

About 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrazole-3-carboxamide

1-[(4-bromo-2-chlorophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrazole-3-carboxamide (PubChem CID 19393571) has the molecular formula C17H17BrClN5O2 and a molecular weight of 438.71 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromo-2-chlorophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrazole-3-carboxamide
PubChem CID19393571
Molecular FormulaC17H17BrClN5O2
Molecular Weight438.71 g/mol
Exact Mass437.03
IUPAC Name1-[(4-bromo-2-chlorophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrazole-3-carboxamide
SMILESCc1nn(C)c(C)c1NC(=O)c1ccn(COc2ccc(Br)cc2Cl)n1
InChIInChI=1S/C17H17BrClN5O2/c1-10-16(11(2)23(3)21-10)20-17(25)14-6-7-24(22-14)9-26-15-5-4-12(18)8-13(15)19/h4-8H,9H2,1-3H3,(H,20,25)
InChIKeyUMKVZHJEXOXAJH-UHFFFAOYSA-N
XLogP3.94
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.71
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbohydrazide
CID 7017684
1-[(4-bromo-2-chlorophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19274760
1-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylpyrazole-3-carboxamide
CID 19274911
1-[(2,6-dichlorophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrazole-3-carboxamide
CID 19393542
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide
CID 19274648
4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
CID 19274919
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19274647
1-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]pyrazole-3-carboxamide
CID 19274844
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide
CID 19274914
1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19401856
1-[(4-bromo-2-chlorophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 19274651
4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19274897

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrazole-3-carboxamide (CID 19393571) is 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrazole-3-carboxamide is Cc1nn(C)c(C)c1NC(=O)c1ccn(COc2ccc(Br)cc2Cl)n1.
What is the InChIKey of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrazole-3-carboxamide?
The InChIKey is UMKVZHJEXOXAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClN5O2/c1-10-16(11(2)23(3)21-10)20-17(25)14-6-7-24(22-14)9-26-15-5-4-12(18)8-13(15)19/h4-8H,9H2,1-3H3,(H,20,25).
What are the key properties of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrazole-3-carboxamide?
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrazole-3-carboxamide has a molecular weight of 438.71 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 19393571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).