1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylpyrazole-3-carboxamide

C18H18Br2ClN5O2 — CID 19278699

IUPAC1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylpyrazole-3-carboxamide
SMILESCCn1ncc(Br)c1CN(C)C(=O)c1ccn(COc2ccc(Cl)cc2Br)n1
InChIInChI=1S/C18H18Br2ClN5O2/c1-3-26-16(14(20)9-22-26)10-24(2)18(27)15-6-7-25(23-15)11-28-17-5-4-12(21)8-13(17)19/h4-9H,3,10-11H2,1-2H3
InChIKeyDUWWBZPWDJZYME-UHFFFAOYSA-N
MW531.64 g/mol
LogP4.59
Rot. Bonds7

About 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylpyrazole-3-carboxamide

1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylpyrazole-3-carboxamide (PubChem CID 19278699) has the molecular formula C18H18Br2ClN5O2 and a molecular weight of 531.64 g/mol. Its IUPAC name is 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylpyrazole-3-carboxamide
PubChem CID19278699
Molecular FormulaC18H18Br2ClN5O2
Molecular Weight531.64 g/mol
Exact Mass528.95
IUPAC Name1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylpyrazole-3-carboxamide
SMILESCCn1ncc(Br)c1CN(C)C(=O)c1ccn(COc2ccc(Cl)cc2Br)n1
InChIInChI=1S/C18H18Br2ClN5O2/c1-3-26-16(14(20)9-22-26)10-24(2)18(27)15-6-7-25(23-15)11-28-17-5-4-12(21)8-13(17)19/h4-9H,3,10-11H2,1-2H3
InChIKeyDUWWBZPWDJZYME-UHFFFAOYSA-N
XLogP4.59
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-[(2-chlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19278351
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]pyrazole-3-carboxamide
CID 19274596
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19278589
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278682
1-[(2,4-dichlorophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278577
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-[(4-chlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19279042
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-[(4-chloro-3-methylphenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19278680
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19296859
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-(2-ethylpyrazol-3-yl)ethyl]pyrazole-3-carboxamide
CID 19274585
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-[(2,4-difluorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19279022
1-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278714
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19280097

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylpyrazole-3-carboxamide (CID 19278699) is 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylpyrazole-3-carboxamide is CCn1ncc(Br)c1CN(C)C(=O)c1ccn(COc2ccc(Cl)cc2Br)n1.
What is the InChIKey of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylpyrazole-3-carboxamide?
The InChIKey is DUWWBZPWDJZYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2ClN5O2/c1-3-26-16(14(20)9-22-26)10-24(2)18(27)15-6-7-25(23-15)11-28-17-5-4-12(21)8-13(17)19/h4-9H,3,10-11H2,1-2H3.
What are the key properties of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylpyrazole-3-carboxamide?
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylpyrazole-3-carboxamide has a molecular weight of 531.64 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19278699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).