N-[2-[(4-bromobenzoyl)amino]ethyl]-N'-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]oxamide

C21H19BrClN5O3 — CID 155968885

IUPACN-[2-[(4-bromobenzoyl)amino]ethyl]-N'-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]oxamide
SMILESCc1cn(-c2ccc(Cl)cc2)nc1NC(=O)C(=O)NCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H19BrClN5O3/c1-13-12-28(17-8-6-16(23)7-9-17)27-18(13)26-21(31)20(30)25-11-10-24-19(29)14-2-4-15(22)5-3-14/h2-9,12H,10-11H2,1H3,(H,24,29)(H,25,30)(H,26,27,31)
InChIKeyPIXTVKAILOQGHY-UHFFFAOYSA-N
MW504.77 g/mol
LogP3.08
Rot. Bonds6

About N-[2-[(4-bromobenzoyl)amino]ethyl]-N'-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]oxamide

N-[2-[(4-bromobenzoyl)amino]ethyl]-N'-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]oxamide (PubChem CID 155968885) has the molecular formula C21H19BrClN5O3 and a molecular weight of 504.77 g/mol. Its IUPAC name is N-[2-[(4-bromobenzoyl)amino]ethyl]-N'-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]oxamide.

Molecular Properties

Compound NameN-[2-[(4-bromobenzoyl)amino]ethyl]-N'-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]oxamide
PubChem CID155968885
Molecular FormulaC21H19BrClN5O3
Molecular Weight504.77 g/mol
Exact Mass503.04
IUPAC NameN-[2-[(4-bromobenzoyl)amino]ethyl]-N'-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]oxamide
SMILESCc1cn(-c2ccc(Cl)cc2)nc1NC(=O)C(=O)NCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H19BrClN5O3/c1-13-12-28(17-8-6-16(23)7-9-17)27-18(13)26-21(31)20(30)25-11-10-24-19(29)14-2-4-15(22)5-3-14/h2-9,12H,10-11H2,1H3,(H,24,29)(H,25,30)(H,26,27,31)
InChIKeyPIXTVKAILOQGHY-UHFFFAOYSA-N
XLogP3.08
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.77
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-bromobenzoyl)amino]ethyl]-N'-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]oxamide?
The IUPAC name of N-[2-[(4-bromobenzoyl)amino]ethyl]-N'-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]oxamide (CID 155968885) is N-[2-[(4-bromobenzoyl)amino]ethyl]-N'-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]oxamide.
What is the SMILES notation for N-[2-[(4-bromobenzoyl)amino]ethyl]-N'-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]oxamide?
The canonical SMILES for N-[2-[(4-bromobenzoyl)amino]ethyl]-N'-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]oxamide is Cc1cn(-c2ccc(Cl)cc2)nc1NC(=O)C(=O)NCCNC(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[2-[(4-bromobenzoyl)amino]ethyl]-N'-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]oxamide?
The InChIKey is PIXTVKAILOQGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClN5O3/c1-13-12-28(17-8-6-16(23)7-9-17)27-18(13)26-21(31)20(30)25-11-10-24-19(29)14-2-4-15(22)5-3-14/h2-9,12H,10-11H2,1H3,(H,24,29)(H,25,30)(H,26,27,31).
What are the key properties of N-[2-[(4-bromobenzoyl)amino]ethyl]-N'-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]oxamide?
N-[2-[(4-bromobenzoyl)amino]ethyl]-N'-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]oxamide has a molecular weight of 504.77 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-bromobenzoyl)amino]ethyl]-N'-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]oxamide is sourced from PubChem (CID 155968885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).