1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]-6-oxo-N-phenylpyridazine-3-carboxamide

C21H19BrN4O3 — CID 53065932

IUPAC1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]-6-oxo-N-phenylpyridazine-3-carboxamide
SMILESCc1cc(NC(=O)CCn2nc(C(=O)Nc3ccccc3)ccc2=O)ccc1Br
InChIInChI=1S/C21H19BrN4O3/c1-14-13-16(7-8-17(14)22)23-19(27)11-12-26-20(28)10-9-18(25-26)21(29)24-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,23,27)(H,24,29)
InChIKeyHOJPHTCBDKQCKW-UHFFFAOYSA-N
MW455.31 g/mol
LogP3.60
Rot. Bonds6

About 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]-6-oxo-N-phenylpyridazine-3-carboxamide

1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]-6-oxo-N-phenylpyridazine-3-carboxamide (PubChem CID 53065932) has the molecular formula C21H19BrN4O3 and a molecular weight of 455.31 g/mol. Its IUPAC name is 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]-6-oxo-N-phenylpyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]-6-oxo-N-phenylpyridazine-3-carboxamide
PubChem CID53065932
Molecular FormulaC21H19BrN4O3
Molecular Weight455.31 g/mol
Exact Mass454.06
IUPAC Name1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]-6-oxo-N-phenylpyridazine-3-carboxamide
SMILESCc1cc(NC(=O)CCn2nc(C(=O)Nc3ccccc3)ccc2=O)ccc1Br
InChIInChI=1S/C21H19BrN4O3/c1-14-13-16(7-8-17(14)22)23-19(27)11-12-26-20(28)10-9-18(25-26)21(29)24-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,23,27)(H,24,29)
InChIKeyHOJPHTCBDKQCKW-UHFFFAOYSA-N
XLogP3.60
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-anilino-3-oxopropyl)-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066191
1-(3-anilino-3-oxopropyl)-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066008
1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066181
1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53065999
N-(3-methylphenyl)-6-oxo-1-[3-oxo-3-(pyridin-2-ylamino)propyl]pyridazine-3-carboxamide
CID 53066130
1-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066085
1-[3-(cyclopropylamino)-3-oxopropyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066171
N-(3,4-dimethylphenyl)-1-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-6-oxopyridazine-3-carboxamide
CID 53066184
1-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53065956
1-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-N-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066077
1-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53065987
1-butyl-6-oxo-N-[4-(phenylcarbamoylamino)phenyl]pyridazine-3-carboxamide
CID 55527707

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]-6-oxo-N-phenylpyridazine-3-carboxamide?
The IUPAC name of 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]-6-oxo-N-phenylpyridazine-3-carboxamide (CID 53065932) is 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]-6-oxo-N-phenylpyridazine-3-carboxamide.
What is the SMILES notation for 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]-6-oxo-N-phenylpyridazine-3-carboxamide?
The canonical SMILES for 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]-6-oxo-N-phenylpyridazine-3-carboxamide is Cc1cc(NC(=O)CCn2nc(C(=O)Nc3ccccc3)ccc2=O)ccc1Br.
What is the InChIKey of 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]-6-oxo-N-phenylpyridazine-3-carboxamide?
The InChIKey is HOJPHTCBDKQCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O3/c1-14-13-16(7-8-17(14)22)23-19(27)11-12-26-20(28)10-9-18(25-26)21(29)24-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,23,27)(H,24,29).
What are the key properties of 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]-6-oxo-N-phenylpyridazine-3-carboxamide?
1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]-6-oxo-N-phenylpyridazine-3-carboxamide has a molecular weight of 455.31 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]-6-oxo-N-phenylpyridazine-3-carboxamide is sourced from PubChem (CID 53065932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).