4-bromo-N'-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]-1H-pyrrole-2-carbohydrazide

C20H19BrN4O4 — CID 39641079

IUPAC4-bromo-N'-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]-1H-pyrrole-2-carbohydrazide
SMILESCCOc1cc(C(=O)NNC(=O)c2cc(Br)c[nH]2)ccc1OCc1ccncc1
InChIInChI=1S/C20H19BrN4O4/c1-2-28-18-9-14(3-4-17(18)29-12-13-5-7-22-8-6-13)19(26)24-25-20(27)16-10-15(21)11-23-16/h3-11,23H,2,12H2,1H3,(H,24,26)(H,25,27)
InChIKeyFXLPQJNCFFVWFI-UHFFFAOYSA-N
MW459.30 g/mol
LogP3.22
Rot. Bonds7

About 4-bromo-N'-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]-1H-pyrrole-2-carbohydrazide

4-bromo-N'-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]-1H-pyrrole-2-carbohydrazide (PubChem CID 39641079) has the molecular formula C20H19BrN4O4 and a molecular weight of 459.30 g/mol. Its IUPAC name is 4-bromo-N'-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]-1H-pyrrole-2-carbohydrazide
PubChem CID39641079
Molecular FormulaC20H19BrN4O4
Molecular Weight459.30 g/mol
Exact Mass458.06
IUPAC Name4-bromo-N'-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]-1H-pyrrole-2-carbohydrazide
SMILESCCOc1cc(C(=O)NNC(=O)c2cc(Br)c[nH]2)ccc1OCc1ccncc1
InChIInChI=1S/C20H19BrN4O4/c1-2-28-18-9-14(3-4-17(18)29-12-13-5-7-22-8-6-13)19(26)24-25-20(27)16-10-15(21)11-23-16/h3-11,23H,2,12H2,1H3,(H,24,26)(H,25,27)
InChIKeyFXLPQJNCFFVWFI-UHFFFAOYSA-N
XLogP3.22
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-N'-(4-ethylbenzoyl)-4-(pyridin-4-ylmethoxy)benzohydrazide
CID 55576010
4-bromo-N'-(3-methoxy-4-propoxybenzoyl)-1H-pyrrole-2-carbohydrazide
CID 51217733
3-ethoxy-N-(6-methylheptan-2-yl)-4-(pyridin-4-ylmethoxy)benzamide
CID 55557389
4-bromo-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide
CID 55932540
N-[2-(3-bromophenoxy)ethyl]-3-ethoxy-4-(pyridin-4-ylmethoxy)benzamide
CID 55976654
N-[2-(3,4-diethoxyphenyl)ethyl]-3-ethoxy-4-(pyridin-4-ylmethoxy)benzamide
CID 46535133
N'-(4-bromo-1H-pyrrole-2-carbonyl)-2-ethoxypyridine-3-carbohydrazide
CID 31598186
N-(2,4-dimethylphenyl)-3-ethoxy-4-(pyridin-4-ylmethoxy)benzamide
CID 25337421
4-bromo-N-(4-ethoxy-3-methoxyphenyl)-1H-pyrrole-2-carboxamide
CID 17459532
3-ethoxy-N-(1-methylpyrazol-3-yl)-4-(pyridin-4-ylmethoxy)benzamide
CID 39681534
N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]pyridine-3-carbohydrazide
CID 39270460
N-[[4-(diethylaminomethyl)phenyl]methyl]-3-ethoxy-4-(pyridin-4-ylmethoxy)benzamide
CID 43054762

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]-1H-pyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-N'-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]-1H-pyrrole-2-carbohydrazide (CID 39641079) is 4-bromo-N'-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-N'-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-N'-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]-1H-pyrrole-2-carbohydrazide is CCOc1cc(C(=O)NNC(=O)c2cc(Br)c[nH]2)ccc1OCc1ccncc1.
What is the InChIKey of 4-bromo-N'-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]-1H-pyrrole-2-carbohydrazide?
The InChIKey is FXLPQJNCFFVWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O4/c1-2-28-18-9-14(3-4-17(18)29-12-13-5-7-22-8-6-13)19(26)24-25-20(27)16-10-15(21)11-23-16/h3-11,23H,2,12H2,1H3,(H,24,26)(H,25,27).
What are the key properties of 4-bromo-N'-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]-1H-pyrrole-2-carbohydrazide?
4-bromo-N'-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]-1H-pyrrole-2-carbohydrazide has a molecular weight of 459.30 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 39641079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).