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

C18H19BrClN5O2 — CID 19278714

IUPAC1-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide
SMILESCCn1ccc(CN(C)C(=O)c2ccn(COc3ccc(Br)cc3Cl)n2)n1
InChIInChI=1S/C18H19BrClN5O2/c1-3-24-8-6-14(21-24)11-23(2)18(26)16-7-9-25(22-16)12-27-17-5-4-13(19)10-15(17)20/h4-10H,3,11-12H2,1-2H3
InChIKeyXNTBIZIPGOYEEC-UHFFFAOYSA-N
MW452.74 g/mol
LogP3.82
Rot. Bonds7

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

1-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide (PubChem CID 19278714) has the molecular formula C18H19BrClN5O2 and a molecular weight of 452.74 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide
PubChem CID19278714
Molecular FormulaC18H19BrClN5O2
Molecular Weight452.74 g/mol
Exact Mass451.04
IUPAC Name1-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide
SMILESCCn1ccc(CN(C)C(=O)c2ccn(COc3ccc(Br)cc3Cl)n2)n1
InChIInChI=1S/C18H19BrClN5O2/c1-3-24-8-6-14(21-24)11-23(2)18(26)16-7-9-25(22-16)12-27-17-5-4-13(19)10-15(17)20/h4-10H,3,11-12H2,1-2H3
InChIKeyXNTBIZIPGOYEEC-UHFFFAOYSA-N
XLogP3.82
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.74
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]pyrazole-3-carboxamide
CID 19274844
1-[(4-chlorophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19279036
1-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278705
1-[(3,5-dimethylphenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278822
1-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylpyrazole-3-carboxamide
CID 19274911
N-[(1-ethylpyrazol-3-yl)methyl]-N-methyl-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19278649
1-[(2,4-dichlorophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278577
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-(3-ethoxypropyl)pyrazole-3-carboxamide
CID 19274914
4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19274897
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278699

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide (CID 19278714) is 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide is CCn1ccc(CN(C)C(=O)c2ccn(COc3ccc(Br)cc3Cl)n2)n1.
What is the InChIKey of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide?
The InChIKey is XNTBIZIPGOYEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClN5O2/c1-3-24-8-6-14(21-24)11-23(2)18(26)16-7-9-25(22-16)12-27-17-5-4-13(19)10-15(17)20/h4-10H,3,11-12H2,1-2H3.
What are the key properties of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide?
1-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide has a molecular weight of 452.74 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 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-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19278714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).