N-[1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide

C18H20BrClN4O3 — CID 55406031

IUPACN-[1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
SMILESCC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C18H20BrClN4O3/c1-10(2)7-15(22-16(25)11-3-5-13(20)6-4-11)18(27)24-23-17(26)14-8-12(19)9-21-14/h3-6,8-10,15,21H,7H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyWWPAOOBQEXQGHU-UHFFFAOYSA-N
MW455.74 g/mol
LogP3.04
Rot. Bonds6

About N-[1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide

N-[1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide (PubChem CID 55406031) has the molecular formula C18H20BrClN4O3 and a molecular weight of 455.74 g/mol. Its IUPAC name is N-[1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
PubChem CID55406031
Molecular FormulaC18H20BrClN4O3
Molecular Weight455.74 g/mol
Exact Mass454.04
IUPAC NameN-[1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
SMILESCC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C18H20BrClN4O3/c1-10(2)7-15(22-16(25)11-3-5-13(20)6-4-11)18(27)24-23-17(26)14-8-12(19)9-21-14/h3-6,8-10,15,21H,7H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyWWPAOOBQEXQGHU-UHFFFAOYSA-N
XLogP3.04
TPSA103.09 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.74
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethyl]-4-chlorobenzamide
CID 9256165
4-bromo-N'-(3-methylbutanoyl)-1H-pyrrole-2-carbohydrazide
CID 18121265
4-chloro-N'-(4-chlorobenzoyl)-1H-pyrrole-2-carbohydrazide
CID 18106742
4-chloro-N-[(2R)-1-(3-methoxypropylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 35513680
4-bromo-N-[4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-1H-pyrrole-2-carboxamide
CID 75397995
N-[(2R)-1-anilino-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
CID 40701331
4-chloro-N-[(2R)-4-methyl-1-oxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]pentan-2-yl]benzamide
CID 9300609
N-[(2S)-1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 31598058
(2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 30064551
2,4-dichloro-N-[(2S)-1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 52510980
2,4-dichloro-N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 52990853
1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(1S)-1-(2-chlorophenyl)ethyl]urea
CID 25444239

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide?
The IUPAC name of N-[1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide (CID 55406031) is N-[1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide is CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NNC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of N-[1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide?
The InChIKey is WWPAOOBQEXQGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClN4O3/c1-10(2)7-15(22-16(25)11-3-5-13(20)6-4-11)18(27)24-23-17(26)14-8-12(19)9-21-14/h3-6,8-10,15,21H,7H2,1-2H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of N-[1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide?
N-[1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide has a molecular weight of 455.74 g/mol, XLogP of 3.04, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 55406031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).